Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CdSe.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 15 4 1999 224 38 Max 64 16 5 2002 241 43 Sum 2275 547 163 72017 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 7.2050 a.u. unit-cell volume = 264.4759 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.204996 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 389 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0084746 -0.0048928 0.0069195), wk = 0.0025707 k( 3) = ( 0.0169491 -0.0097856 0.0138389), wk = 0.0025707 k( 4) = ( 0.0254237 -0.0146784 0.0207584), wk = 0.0025707 k( 5) = ( 0.0338983 -0.0195712 0.0276779), wk = 0.0025707 k( 6) = ( 0.0423729 -0.0244640 0.0345973), wk = 0.0025707 k( 7) = ( 0.0508475 -0.0293568 0.0415168), wk = 0.0025707 k( 8) = ( 0.0593220 -0.0342496 0.0484362), wk = 0.0025707 k( 9) = ( 0.0677966 -0.0391424 0.0553557), wk = 0.0025707 k( 10) = ( 0.0762712 -0.0440352 0.0622752), wk = 0.0025707 k( 11) = ( 0.0847458 -0.0489280 0.0691946), wk = 0.0025707 k( 12) = ( 0.0932203 -0.0538208 0.0761141), wk = 0.0025707 k( 13) = ( 0.1016949 -0.0587136 0.0830336), wk = 0.0025707 k( 14) = ( 0.1101695 -0.0636064 0.0899530), wk = 0.0025707 k( 15) = ( 0.1186441 -0.0684992 0.0968725), wk = 0.0025707 k( 16) = ( 0.1271186 -0.0733920 0.1037919), wk = 0.0025707 k( 17) = ( 0.1355932 -0.0782848 0.1107114), wk = 0.0025707 k( 18) = ( 0.1440678 -0.0831776 0.1176309), wk = 0.0025707 k( 19) = ( 0.1525424 -0.0880704 0.1245503), wk = 0.0025707 k( 20) = ( 0.1610169 -0.0929632 0.1314698), wk = 0.0025707 k( 21) = ( 0.1694915 -0.0978560 0.1383893), wk = 0.0025707 k( 22) = ( 0.1779661 -0.1027488 0.1453087), wk = 0.0025707 k( 23) = ( 0.1864407 -0.1076416 0.1522282), wk = 0.0025707 k( 24) = ( 0.1949153 -0.1125344 0.1591476), wk = 0.0025707 k( 25) = ( 0.2033898 -0.1174272 0.1660671), wk = 0.0025707 k( 26) = ( 0.2118644 -0.1223200 0.1729866), wk = 0.0025707 k( 27) = ( 0.2203390 -0.1272128 0.1799060), wk = 0.0025707 k( 28) = ( 0.2288136 -0.1321056 0.1868255), wk = 0.0025707 k( 29) = ( 0.2372881 -0.1369984 0.1937450), wk = 0.0025707 k( 30) = ( 0.2457627 -0.1418912 0.2006644), wk = 0.0025707 k( 31) = ( 0.2542373 -0.1467840 0.2075839), wk = 0.0025707 k( 32) = ( 0.2627119 -0.1516768 0.2145033), wk = 0.0025707 k( 33) = ( 0.2711864 -0.1565696 0.2214228), wk = 0.0025707 k( 34) = ( 0.2796610 -0.1614624 0.2283423), wk = 0.0025707 k( 35) = ( 0.2881356 -0.1663552 0.2352617), wk = 0.0025707 k( 36) = ( 0.2966102 -0.1712480 0.2421812), wk = 0.0025707 k( 37) = ( 0.3050848 -0.1761408 0.2491007), wk = 0.0025707 k( 38) = ( 0.3135593 -0.1810336 0.2560201), wk = 0.0025707 k( 39) = ( 0.3220339 -0.1859264 0.2629396), wk = 0.0025707 k( 40) = ( 0.3305085 -0.1908192 0.2698590), wk = 0.0025707 k( 41) = ( 0.3389831 -0.1957120 0.2767785), wk = 0.0025707 k( 42) = ( 0.3474576 -0.2006048 0.2836980), wk = 0.0025707 k( 43) = ( 0.3559322 -0.2054976 0.2906174), wk = 0.0025707 k( 44) = ( 0.3644068 -0.2103904 0.2975369), wk = 0.0025707 k( 45) = ( 0.3728814 -0.2152832 0.3044564), wk = 0.0025707 k( 46) = ( 0.3813559 -0.2201759 0.3113758), wk = 0.0025707 k( 47) = ( 0.3898305 -0.2250687 0.3182953), wk = 0.0025707 k( 48) = ( 0.3983051 -0.2299615 0.3252147), wk = 0.0025707 k( 49) = ( 0.4067797 -0.2348543 0.3321342), wk = 0.0025707 k( 50) = ( 0.4152542 -0.2397471 0.3390537), wk = 0.0025707 k( 51) = ( 0.4237288 -0.2446399 0.3459731), wk = 0.0025707 k( 52) = ( 0.4322034 -0.2495327 0.3528926), wk = 0.0025707 k( 53) = ( 0.4406780 -0.2544255 0.3598121), wk = 0.0025707 k( 54) = ( 0.4491525 -0.2593183 0.3667315), wk = 0.0025707 k( 55) = ( 0.4576271 -0.2642111 0.3736510), wk = 0.0025707 k( 56) = ( 0.4661017 -0.2691039 0.3805704), wk = 0.0025707 k( 57) = ( 0.4745763 -0.2739967 0.3874899), wk = 0.0025707 k( 58) = ( 0.4830508 -0.2788895 0.3944094), wk = 0.0025707 k( 59) = ( 0.4915254 -0.2837823 0.4013288), wk = 0.0025707 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 k( 62) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025707 k( 63) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025707 k( 64) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025707 k( 65) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025707 k( 66) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025707 k( 67) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025707 k( 68) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025707 k( 69) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025707 k( 70) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025707 k( 71) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025707 k( 72) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025707 k( 73) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025707 k( 74) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025707 k( 75) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025707 k( 76) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025707 k( 77) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025707 k( 78) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025707 k( 79) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025707 k( 80) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025707 k( 81) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025707 k( 82) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025707 k( 83) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025707 k( 84) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025707 k( 85) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025707 k( 86) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025707 k( 87) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025707 k( 88) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025707 k( 89) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025707 k( 90) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025707 k( 91) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 93) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025707 k( 94) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025707 k( 95) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025707 k( 96) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025707 k( 97) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025707 k( 98) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025707 k( 99) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025707 k( 100) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025707 k( 101) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025707 k( 102) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025707 k( 103) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025707 k( 104) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025707 k( 105) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025707 k( 106) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025707 k( 107) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025707 k( 108) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025707 k( 109) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025707 k( 110) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025707 k( 111) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025707 k( 112) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025707 k( 113) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 114) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 115) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025707 k( 116) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025707 k( 117) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025707 k( 118) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025707 k( 119) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025707 k( 120) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025707 k( 121) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025707 k( 122) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025707 k( 123) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025707 k( 124) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025707 k( 125) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025707 k( 126) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025707 k( 127) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025707 k( 128) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025707 k( 129) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025707 k( 130) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025707 k( 131) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025707 k( 132) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025707 k( 133) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025707 k( 134) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025707 k( 135) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025707 k( 136) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025707 k( 137) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025707 k( 138) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025707 k( 139) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025707 k( 140) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025707 k( 141) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025707 k( 142) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025707 k( 143) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025707 k( 144) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025707 k( 145) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025707 k( 146) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025707 k( 147) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025707 k( 148) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025707 k( 149) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025707 k( 150) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025707 k( 151) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025707 k( 152) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025707 k( 153) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025707 k( 154) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025707 k( 155) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025707 k( 156) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025707 k( 157) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025707 k( 158) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025707 k( 159) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025707 k( 160) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025707 k( 161) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025707 k( 162) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025707 k( 163) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025707 k( 164) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025707 k( 165) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025707 k( 166) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025707 k( 167) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025707 k( 168) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025707 k( 169) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025707 k( 170) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025707 k( 171) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025707 k( 172) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025707 k( 173) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025707 k( 174) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025707 k( 175) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 178) = ( 0.0098039 0.0056603 0.0040024), wk = 0.0025707 k( 179) = ( 0.0196078 0.0113206 0.0080049), wk = 0.0025707 k( 180) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0025707 k( 181) = ( 0.0392157 0.0226412 0.0160097), wk = 0.0025707 k( 182) = ( 0.0490196 0.0283015 0.0200122), wk = 0.0025707 k( 183) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0025707 k( 184) = ( 0.0686275 0.0396221 0.0280170), wk = 0.0025707 k( 185) = ( 0.0784314 0.0452824 0.0320195), wk = 0.0025707 k( 186) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0025707 k( 187) = ( 0.0980392 0.0566030 0.0400243), wk = 0.0025707 k( 188) = ( 0.1078431 0.0622633 0.0440268), wk = 0.0025707 k( 189) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0025707 k( 190) = ( 0.1274510 0.0735839 0.0520316), wk = 0.0025707 k( 191) = ( 0.1372549 0.0792442 0.0560341), wk = 0.0025707 k( 192) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0025707 k( 193) = ( 0.1568627 0.0905648 0.0640389), wk = 0.0025707 k( 194) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0025707 k( 195) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0025707 k( 196) = ( 0.1862745 0.1075456 0.0760463), wk = 0.0025707 k( 197) = ( 0.1960784 0.1132059 0.0800487), wk = 0.0025707 k( 198) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0025707 k( 199) = ( 0.2156863 0.1245265 0.0880536), wk = 0.0025707 k( 200) = ( 0.2254902 0.1301868 0.0920560), wk = 0.0025707 k( 201) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0025707 k( 202) = ( 0.2450980 0.1415074 0.1000609), wk = 0.0025707 k( 203) = ( 0.2549020 0.1471677 0.1040633), wk = 0.0025707 k( 204) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0025707 k( 205) = ( 0.2745098 0.1584883 0.1120682), wk = 0.0025707 k( 206) = ( 0.2843137 0.1641486 0.1160706), wk = 0.0025707 k( 207) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0025707 k( 208) = ( 0.3039216 0.1754692 0.1240755), wk = 0.0025707 k( 209) = ( 0.3137255 0.1811295 0.1280779), wk = 0.0025707 k( 210) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0025707 k( 211) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0025707 k( 212) = ( 0.3431373 0.1981104 0.1400852), wk = 0.0025707 k( 213) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0025707 k( 214) = ( 0.3627451 0.2094310 0.1480901), wk = 0.0025707 k( 215) = ( 0.3725490 0.2150913 0.1520925), wk = 0.0025707 k( 216) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0025707 k( 217) = ( 0.3921569 0.2264119 0.1600974), wk = 0.0025707 k( 218) = ( 0.4019608 0.2320722 0.1640998), wk = 0.0025707 k( 219) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0025707 k( 220) = ( 0.4215686 0.2433928 0.1721047), wk = 0.0025707 k( 221) = ( 0.4313726 0.2490531 0.1761071), wk = 0.0025707 k( 222) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0025707 k( 223) = ( 0.4509804 0.2603736 0.1841120), wk = 0.0025707 k( 224) = ( 0.4607843 0.2660339 0.1881144), wk = 0.0025707 k( 225) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0025707 k( 226) = ( 0.4803922 0.2773545 0.1961193), wk = 0.0025707 k( 227) = ( 0.4901961 0.2830148 0.2001217), wk = 0.0025707 k( 228) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 229) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 230) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025707 k( 231) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025707 k( 232) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025707 k( 233) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025707 k( 234) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025707 k( 235) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025707 k( 236) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025707 k( 237) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025707 k( 238) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025707 k( 239) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025707 k( 240) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025707 k( 241) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025707 k( 242) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025707 k( 243) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025707 k( 244) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025707 k( 245) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025707 k( 246) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025707 k( 247) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025707 k( 248) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025707 k( 249) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025707 k( 250) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025707 k( 251) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025707 k( 252) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025707 k( 253) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025707 k( 254) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025707 k( 255) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025707 k( 256) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025707 k( 257) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025707 k( 258) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025707 k( 259) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025707 k( 260) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025707 k( 261) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025707 k( 262) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025707 k( 263) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025707 k( 264) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025707 k( 265) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 266) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 267) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025707 k( 268) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025707 k( 269) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025707 k( 270) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025707 k( 271) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025707 k( 272) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025707 k( 273) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025707 k( 274) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025707 k( 275) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025707 k( 276) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025707 k( 277) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025707 k( 278) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025707 k( 279) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025707 k( 280) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025707 k( 281) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025707 k( 282) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025707 k( 283) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025707 k( 284) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025707 k( 285) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025707 k( 286) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025707 k( 287) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 288) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 289) = ( 0.5000000 0.0068732 0.6026522), wk = 0.0025707 k( 290) = ( 0.5000000 0.0137464 0.5929320), wk = 0.0025707 k( 291) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0025707 k( 292) = ( 0.5000000 0.0274929 0.5734917), wk = 0.0025707 k( 293) = ( 0.5000000 0.0343661 0.5637715), wk = 0.0025707 k( 294) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0025707 k( 295) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0025707 k( 296) = ( 0.5000000 0.0549857 0.5346109), wk = 0.0025707 k( 297) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0025707 k( 298) = ( 0.5000000 0.0687322 0.5151705), wk = 0.0025707 k( 299) = ( 0.5000000 0.0756054 0.5054503), wk = 0.0025707 k( 300) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0025707 k( 301) = ( 0.5000000 0.0893518 0.4860099), wk = 0.0025707 k( 302) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0025707 k( 303) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0025707 k( 304) = ( 0.5000000 0.1099715 0.4568493), wk = 0.0025707 k( 305) = ( 0.5000000 0.1168447 0.4471291), wk = 0.0025707 k( 306) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0025707 k( 307) = ( 0.5000000 0.1305911 0.4276887), wk = 0.0025707 k( 308) = ( 0.5000000 0.1374644 0.4179685), wk = 0.0025707 k( 309) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0025707 k( 310) = ( 0.5000000 0.1512108 0.3985281), wk = 0.0025707 k( 311) = ( 0.5000000 0.1580840 0.3888079), wk = 0.0025707 k( 312) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0025707 k( 313) = ( 0.5000000 0.1718304 0.3693675), wk = 0.0025707 k( 314) = ( 0.5000000 0.1787036 0.3596473), wk = 0.0025707 k( 315) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0025707 k( 316) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0025707 k( 317) = ( 0.5000000 0.1993233 0.3304867), wk = 0.0025707 k( 318) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0025707 k( 319) = ( 0.5000000 0.2130697 0.3110463), wk = 0.0025707 k( 320) = ( 0.5000000 0.2199430 0.3013261), wk = 0.0025707 k( 321) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0025707 k( 322) = ( 0.5000000 0.2336894 0.2818857), wk = 0.0025707 k( 323) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0025707 k( 324) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0025707 k( 325) = ( 0.5000000 0.2543091 0.2527251), wk = 0.0025707 k( 326) = ( 0.5000000 0.2611823 0.2430049), wk = 0.0025707 k( 327) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0025707 k( 328) = ( 0.5000000 0.2749287 0.2235645), wk = 0.0025707 k( 329) = ( 0.5000000 0.2818019 0.2138443), wk = 0.0025707 k( 330) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 331) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 332) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025707 k( 333) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025707 k( 334) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025707 k( 335) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025707 k( 336) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025707 k( 337) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025707 k( 338) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025707 k( 339) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025707 k( 340) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025707 k( 341) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025707 k( 342) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025707 k( 343) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025707 k( 344) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025707 k( 345) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025707 k( 346) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025707 k( 347) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025707 k( 348) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025707 k( 349) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025707 k( 350) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025707 k( 351) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025707 k( 352) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025707 k( 353) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025707 k( 354) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025707 k( 355) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025707 k( 356) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025707 k( 357) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025707 k( 358) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025707 k( 359) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025707 k( 360) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025707 k( 361) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025707 k( 362) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025707 k( 363) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025707 k( 364) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025707 k( 365) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025707 k( 366) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025707 k( 367) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 368) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 369) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025707 k( 370) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025707 k( 371) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025707 k( 372) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025707 k( 373) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025707 k( 374) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025707 k( 375) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025707 k( 376) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025707 k( 377) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025707 k( 378) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025707 k( 379) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025707 k( 380) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025707 k( 381) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025707 k( 382) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025707 k( 383) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025707 k( 384) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025707 k( 385) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025707 k( 386) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025707 k( 387) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025707 k( 388) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025707 k( 389) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0084746 0.0000000 0.0084746), wk = 0.0025707 k( 3) = ( 0.0169491 0.0000000 0.0169491), wk = 0.0025707 k( 4) = ( 0.0254237 0.0000000 0.0254237), wk = 0.0025707 k( 5) = ( 0.0338983 0.0000000 0.0338983), wk = 0.0025707 k( 6) = ( 0.0423729 0.0000000 0.0423729), wk = 0.0025707 k( 7) = ( 0.0508475 0.0000000 0.0508475), wk = 0.0025707 k( 8) = ( 0.0593220 0.0000000 0.0593220), wk = 0.0025707 k( 9) = ( 0.0677966 0.0000000 0.0677966), wk = 0.0025707 k( 10) = ( 0.0762712 0.0000000 0.0762712), wk = 0.0025707 k( 11) = ( 0.0847458 0.0000000 0.0847458), wk = 0.0025707 k( 12) = ( 0.0932203 0.0000000 0.0932203), wk = 0.0025707 k( 13) = ( 0.1016949 0.0000000 0.1016949), wk = 0.0025707 k( 14) = ( 0.1101695 0.0000000 0.1101695), wk = 0.0025707 k( 15) = ( 0.1186441 -0.0000000 0.1186441), wk = 0.0025707 k( 16) = ( 0.1271186 0.0000000 0.1271186), wk = 0.0025707 k( 17) = ( 0.1355932 0.0000000 0.1355932), wk = 0.0025707 k( 18) = ( 0.1440678 0.0000000 0.1440678), wk = 0.0025707 k( 19) = ( 0.1525424 0.0000000 0.1525424), wk = 0.0025707 k( 20) = ( 0.1610169 0.0000000 0.1610169), wk = 0.0025707 k( 21) = ( 0.1694915 0.0000000 0.1694915), wk = 0.0025707 k( 22) = ( 0.1779661 0.0000000 0.1779661), wk = 0.0025707 k( 23) = ( 0.1864407 0.0000000 0.1864407), wk = 0.0025707 k( 24) = ( 0.1949153 0.0000000 0.1949153), wk = 0.0025707 k( 25) = ( 0.2033898 0.0000000 0.2033898), wk = 0.0025707 k( 26) = ( 0.2118644 0.0000000 0.2118644), wk = 0.0025707 k( 27) = ( 0.2203390 0.0000000 0.2203390), wk = 0.0025707 k( 28) = ( 0.2288136 0.0000000 0.2288136), wk = 0.0025707 k( 29) = ( 0.2372881 -0.0000000 0.2372881), wk = 0.0025707 k( 30) = ( 0.2457627 0.0000000 0.2457627), wk = 0.0025707 k( 31) = ( 0.2542373 0.0000000 0.2542373), wk = 0.0025707 k( 32) = ( 0.2627119 0.0000000 0.2627119), wk = 0.0025707 k( 33) = ( 0.2711864 0.0000000 0.2711864), wk = 0.0025707 k( 34) = ( 0.2796610 0.0000000 0.2796610), wk = 0.0025707 k( 35) = ( 0.2881356 0.0000000 0.2881356), wk = 0.0025707 k( 36) = ( 0.2966102 0.0000000 0.2966102), wk = 0.0025707 k( 37) = ( 0.3050848 0.0000000 0.3050848), wk = 0.0025707 k( 38) = ( 0.3135593 0.0000000 0.3135593), wk = 0.0025707 k( 39) = ( 0.3220339 0.0000000 0.3220339), wk = 0.0025707 k( 40) = ( 0.3305085 0.0000000 0.3305085), wk = 0.0025707 k( 41) = ( 0.3389831 0.0000000 0.3389831), wk = 0.0025707 k( 42) = ( 0.3474576 0.0000000 0.3474576), wk = 0.0025707 k( 43) = ( 0.3559322 0.0000000 0.3559322), wk = 0.0025707 k( 44) = ( 0.3644068 0.0000000 0.3644068), wk = 0.0025707 k( 45) = ( 0.3728814 0.0000000 0.3728814), wk = 0.0025707 k( 46) = ( 0.3813559 0.0000000 0.3813559), wk = 0.0025707 k( 47) = ( 0.3898305 0.0000000 0.3898305), wk = 0.0025707 k( 48) = ( 0.3983051 0.0000000 0.3983051), wk = 0.0025707 k( 49) = ( 0.4067797 0.0000000 0.4067797), wk = 0.0025707 k( 50) = ( 0.4152542 0.0000000 0.4152542), wk = 0.0025707 k( 51) = ( 0.4237288 0.0000000 0.4237288), wk = 0.0025707 k( 52) = ( 0.4322034 0.0000000 0.4322034), wk = 0.0025707 k( 53) = ( 0.4406780 0.0000000 0.4406780), wk = 0.0025707 k( 54) = ( 0.4491525 0.0000000 0.4491525), wk = 0.0025707 k( 55) = ( 0.4576271 0.0000000 0.4576271), wk = 0.0025707 k( 56) = ( 0.4661017 0.0000000 0.4661017), wk = 0.0025707 k( 57) = ( 0.4745763 0.0000000 0.4745763), wk = 0.0025707 k( 58) = ( 0.4830508 -0.0000000 0.4830508), wk = 0.0025707 k( 59) = ( 0.4915254 0.0000000 0.4915254), wk = 0.0025707 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 62) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025707 k( 63) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025707 k( 64) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025707 k( 65) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025707 k( 66) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025707 k( 67) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025707 k( 68) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025707 k( 69) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025707 k( 70) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025707 k( 71) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025707 k( 72) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025707 k( 73) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025707 k( 74) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025707 k( 75) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025707 k( 76) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025707 k( 77) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025707 k( 78) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025707 k( 79) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025707 k( 80) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025707 k( 81) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025707 k( 82) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025707 k( 83) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025707 k( 84) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025707 k( 85) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025707 k( 86) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025707 k( 87) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025707 k( 88) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025707 k( 89) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025707 k( 90) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025707 k( 91) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 93) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025707 k( 94) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025707 k( 95) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025707 k( 96) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025707 k( 97) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025707 k( 98) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025707 k( 99) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025707 k( 100) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025707 k( 101) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025707 k( 102) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025707 k( 103) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025707 k( 104) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025707 k( 105) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025707 k( 106) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025707 k( 107) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025707 k( 108) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025707 k( 109) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025707 k( 110) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025707 k( 111) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025707 k( 112) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025707 k( 113) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 114) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 115) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025707 k( 116) = ( 0.3629032 0.3629032 0.7258064), wk = 0.0025707 k( 117) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025707 k( 118) = ( 0.3508064 0.3508064 0.7016129), wk = 0.0025707 k( 119) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025707 k( 120) = ( 0.3387097 0.3387097 0.6774193), wk = 0.0025707 k( 121) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025707 k( 122) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025707 k( 123) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025707 k( 124) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025707 k( 125) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025707 k( 126) = ( 0.3024193 0.3024193 0.6048387), wk = 0.0025707 k( 127) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025707 k( 128) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025707 k( 129) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025707 k( 130) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025707 k( 131) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025707 k( 132) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025707 k( 133) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025707 k( 134) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025707 k( 135) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025707 k( 136) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025707 k( 137) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025707 k( 138) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025707 k( 139) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025707 k( 140) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025707 k( 141) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025707 k( 142) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025707 k( 143) = ( 0.1995968 0.1995968 0.3991935), wk = 0.0025707 k( 144) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025707 k( 145) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025707 k( 146) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025707 k( 147) = ( 0.1754032 0.1754032 0.3508064), wk = 0.0025707 k( 148) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025707 k( 149) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025707 k( 150) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025707 k( 151) = ( 0.1512097 0.1512097 0.3024193), wk = 0.0025707 k( 152) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025707 k( 153) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025707 k( 154) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025707 k( 155) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025707 k( 156) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025707 k( 157) = ( 0.1149194 0.1149193 0.2298387), wk = 0.0025707 k( 158) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025707 k( 159) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025707 k( 160) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025707 k( 161) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025707 k( 162) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025707 k( 163) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025707 k( 164) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025707 k( 165) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025707 k( 166) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025707 k( 167) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025707 k( 168) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025707 k( 169) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025707 k( 170) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025707 k( 171) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025707 k( 172) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025707 k( 173) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025707 k( 174) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025707 k( 175) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 178) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0025707 k( 179) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0025707 k( 180) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0025707 k( 181) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0025707 k( 182) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0025707 k( 183) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0025707 k( 184) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0025707 k( 185) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0025707 k( 186) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0025707 k( 187) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0025707 k( 188) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0025707 k( 189) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0025707 k( 190) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0025707 k( 191) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0025707 k( 192) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0025707 k( 193) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0025707 k( 194) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025707 k( 195) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0025707 k( 196) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0025707 k( 197) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0025707 k( 198) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0025707 k( 199) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0025707 k( 200) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0025707 k( 201) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0025707 k( 202) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0025707 k( 203) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0025707 k( 204) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0025707 k( 205) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0025707 k( 206) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0025707 k( 207) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0025707 k( 208) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0025707 k( 209) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0025707 k( 210) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0025707 k( 211) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025707 k( 212) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0025707 k( 213) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0025707 k( 214) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0025707 k( 215) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0025707 k( 216) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0025707 k( 217) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0025707 k( 218) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0025707 k( 219) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0025707 k( 220) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0025707 k( 221) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0025707 k( 222) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0025707 k( 223) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0025707 k( 224) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0025707 k( 225) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0025707 k( 226) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0025707 k( 227) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0025707 k( 228) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 229) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 230) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025707 k( 231) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025707 k( 232) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025707 k( 233) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025707 k( 234) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025707 k( 235) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025707 k( 236) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025707 k( 237) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025707 k( 238) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025707 k( 239) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025707 k( 240) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025707 k( 241) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025707 k( 242) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025707 k( 243) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025707 k( 244) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025707 k( 245) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025707 k( 246) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025707 k( 247) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025707 k( 248) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025707 k( 249) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025707 k( 250) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025707 k( 251) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025707 k( 252) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025707 k( 253) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025707 k( 254) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025707 k( 255) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025707 k( 256) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025707 k( 257) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025707 k( 258) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025707 k( 259) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025707 k( 260) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025707 k( 261) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025707 k( 262) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025707 k( 263) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025707 k( 264) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025707 k( 265) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 266) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 267) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025707 k( 268) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025707 k( 269) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025707 k( 270) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025707 k( 271) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025707 k( 272) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025707 k( 273) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025707 k( 274) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0025707 k( 275) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025707 k( 276) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025707 k( 277) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025707 k( 278) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025707 k( 279) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025707 k( 280) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025707 k( 281) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025707 k( 282) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025707 k( 283) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025707 k( 284) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025707 k( 285) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025707 k( 286) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025707 k( 287) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 288) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 289) = ( 0.5000000 0.2559524 0.7440476), wk = 0.0025707 k( 290) = ( 0.5000000 0.2619048 0.7380952), wk = 0.0025707 k( 291) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0025707 k( 292) = ( 0.5000000 0.2738095 0.7261905), wk = 0.0025707 k( 293) = ( 0.5000000 0.2797619 0.7202381), wk = 0.0025707 k( 294) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0025707 k( 295) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0025707 k( 296) = ( 0.5000000 0.2976190 0.7023809), wk = 0.0025707 k( 297) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0025707 k( 298) = ( 0.5000000 0.3095238 0.6904762), wk = 0.0025707 k( 299) = ( 0.5000000 0.3154762 0.6845238), wk = 0.0025707 k( 300) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0025707 k( 301) = ( 0.5000000 0.3273810 0.6726190), wk = 0.0025707 k( 302) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0025707 k( 303) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0025707 k( 304) = ( 0.5000000 0.3452381 0.6547619), wk = 0.0025707 k( 305) = ( 0.5000000 0.3511905 0.6488095), wk = 0.0025707 k( 306) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0025707 k( 307) = ( 0.5000000 0.3630952 0.6369048), wk = 0.0025707 k( 308) = ( 0.5000000 0.3690476 0.6309524), wk = 0.0025707 k( 309) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0025707 k( 310) = ( 0.5000000 0.3809524 0.6190476), wk = 0.0025707 k( 311) = ( 0.5000000 0.3869048 0.6130952), wk = 0.0025707 k( 312) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0025707 k( 313) = ( 0.5000000 0.3988095 0.6011905), wk = 0.0025707 k( 314) = ( 0.5000000 0.4047619 0.5952381), wk = 0.0025707 k( 315) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0025707 k( 316) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0025707 k( 317) = ( 0.5000000 0.4226190 0.5773809), wk = 0.0025707 k( 318) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0025707 k( 319) = ( 0.5000000 0.4345238 0.5654762), wk = 0.0025707 k( 320) = ( 0.5000000 0.4404762 0.5595238), wk = 0.0025707 k( 321) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0025707 k( 322) = ( 0.5000000 0.4523810 0.5476190), wk = 0.0025707 k( 323) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0025707 k( 324) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0025707 k( 325) = ( 0.5000000 0.4702381 0.5297619), wk = 0.0025707 k( 326) = ( 0.5000000 0.4761905 0.5238095), wk = 0.0025707 k( 327) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0025707 k( 328) = ( 0.5000000 0.4880952 0.5119048), wk = 0.0025707 k( 329) = ( 0.5000000 0.4940476 0.5059524), wk = 0.0025707 k( 330) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 331) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 332) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025707 k( 333) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025707 k( 334) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025707 k( 335) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025707 k( 336) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025707 k( 337) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025707 k( 338) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025707 k( 339) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025707 k( 340) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025707 k( 341) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025707 k( 342) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025707 k( 343) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025707 k( 344) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025707 k( 345) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025707 k( 346) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025707 k( 347) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025707 k( 348) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025707 k( 349) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025707 k( 350) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025707 k( 351) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025707 k( 352) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025707 k( 353) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025707 k( 354) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025707 k( 355) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025707 k( 356) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025707 k( 357) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025707 k( 358) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025707 k( 359) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025707 k( 360) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025707 k( 361) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025707 k( 362) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025707 k( 363) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025707 k( 364) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025707 k( 365) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025707 k( 366) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025707 k( 367) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 368) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 369) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025707 k( 370) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025707 k( 371) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025707 k( 372) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025707 k( 373) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025707 k( 374) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025707 k( 375) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025707 k( 376) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025707 k( 377) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025707 k( 378) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025707 k( 379) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025707 k( 380) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025707 k( 381) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0025707 k( 382) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025707 k( 383) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025707 k( 384) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025707 k( 385) = ( 0.5238095 0.0476191 0.5238095), wk = 0.0025707 k( 386) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025707 k( 387) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025707 k( 388) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025707 k( 389) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 Dense grid: 72017 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 26) NL pseudopotentials 0.02 Mb ( 28, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2001) G-vector shells 0.00 Mb ( 498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 56, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./CdSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.6 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.1 secs Computing kpt #: 18 total cpu time spent up to now is 4.3 secs Computing kpt #: 19 total cpu time spent up to now is 4.4 secs Computing kpt #: 20 total cpu time spent up to now is 4.5 secs Computing kpt #: 21 total cpu time spent up to now is 4.6 secs Computing kpt #: 22 total cpu time spent up to now is 4.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.3 secs Computing kpt #: 25 total cpu time spent up to now is 5.5 secs Computing kpt #: 26 total cpu time spent up to now is 5.6 secs Computing kpt #: 27 total cpu time spent up to now is 5.7 secs Computing kpt #: 28 total cpu time spent up to now is 5.8 secs Computing kpt #: 29 total cpu time spent up to now is 5.9 secs Computing kpt #: 30 total cpu time spent up to now is 6.0 secs Computing kpt #: 31 total cpu time spent up to now is 6.1 secs Computing kpt #: 32 total cpu time spent up to now is 6.2 secs Computing kpt #: 33 total cpu time spent up to now is 6.3 secs Computing kpt #: 34 total cpu time spent up to now is 6.4 secs Computing kpt #: 35 total cpu time spent up to now is 6.5 secs Computing kpt #: 36 total cpu time spent up to now is 6.7 secs Computing kpt #: 37 total cpu time spent up to now is 6.8 secs Computing kpt #: 38 total cpu time spent up to now is 6.9 secs Computing kpt #: 39 total cpu time spent up to now is 7.0 secs Computing kpt #: 40 total cpu time spent up to now is 7.1 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.4 secs Computing kpt #: 44 total cpu time spent up to now is 7.5 secs Computing kpt #: 45 total cpu time spent up to now is 7.6 secs Computing kpt #: 46 total cpu time spent up to now is 7.7 secs Computing kpt #: 47 total cpu time spent up to now is 7.9 secs Computing kpt #: 48 total cpu time spent up to now is 8.0 secs Computing kpt #: 49 total cpu time spent up to now is 8.1 secs Computing kpt #: 50 total cpu time spent up to now is 8.2 secs Computing kpt #: 51 total cpu time spent up to now is 8.3 secs Computing kpt #: 52 total cpu time spent up to now is 8.4 secs Computing kpt #: 53 total cpu time spent up to now is 8.5 secs Computing kpt #: 54 total cpu time spent up to now is 8.6 secs Computing kpt #: 55 total cpu time spent up to now is 8.7 secs Computing kpt #: 56 total cpu time spent up to now is 8.8 secs Computing kpt #: 57 total cpu time spent up to now is 8.9 secs Computing kpt #: 58 total cpu time spent up to now is 9.0 secs Computing kpt #: 59 total cpu time spent up to now is 9.1 secs Computing kpt #: 60 total cpu time spent up to now is 9.2 secs Computing kpt #: 61 total cpu time spent up to now is 9.3 secs Computing kpt #: 62 total cpu time spent up to now is 9.4 secs Computing kpt #: 63 total cpu time spent up to now is 9.5 secs Computing kpt #: 64 total cpu time spent up to now is 9.6 secs Computing kpt #: 65 total cpu time spent up to now is 9.7 secs Computing kpt #: 66 total cpu time spent up to now is 9.8 secs Computing kpt #: 67 total cpu time spent up to now is 10.0 secs Computing kpt #: 68 total cpu time spent up to now is 10.1 secs Computing kpt #: 69 total cpu time spent up to now is 10.2 secs Computing kpt #: 70 total cpu time spent up to now is 10.3 secs Computing kpt #: 71 total cpu time spent up to now is 10.4 secs Computing kpt #: 72 total cpu time spent up to now is 10.5 secs Computing kpt #: 73 total cpu time spent up to now is 10.6 secs Computing kpt #: 74 total cpu time spent up to now is 10.7 secs Computing kpt #: 75 total cpu time spent up to now is 10.8 secs Computing kpt #: 76 total cpu time spent up to now is 10.9 secs Computing kpt #: 77 total cpu time spent up to now is 11.0 secs Computing kpt #: 78 total cpu time spent up to now is 11.1 secs Computing kpt #: 79 total cpu time spent up to now is 11.2 secs Computing kpt #: 80 total cpu time spent up to now is 11.3 secs Computing kpt #: 81 total cpu time spent up to now is 11.4 secs Computing kpt #: 82 total cpu time spent up to now is 11.5 secs Computing kpt #: 83 total cpu time spent up to now is 11.6 secs Computing kpt #: 84 total cpu time spent up to now is 11.6 secs Computing kpt #: 85 total cpu time spent up to now is 11.7 secs Computing kpt #: 86 total cpu time spent up to now is 11.8 secs Computing kpt #: 87 total cpu time spent up to now is 11.9 secs Computing kpt #: 88 total cpu time spent up to now is 12.0 secs Computing kpt #: 89 total cpu time spent up to now is 12.1 secs Computing kpt #: 90 total cpu time spent up to now is 12.2 secs Computing kpt #: 91 total cpu time spent up to now is 12.3 secs Computing kpt #: 92 total cpu time spent up to now is 12.4 secs Computing kpt #: 93 total cpu time spent up to now is 12.4 secs Computing kpt #: 94 total cpu time spent up to now is 12.5 secs Computing kpt #: 95 total cpu time spent up to now is 12.6 secs Computing kpt #: 96 total cpu time spent up to now is 12.7 secs Computing kpt #: 97 total cpu time spent up to now is 12.8 secs Computing kpt #: 98 total cpu time spent up to now is 12.9 secs Computing kpt #: 99 total cpu time spent up to now is 13.0 secs Computing kpt #: 100 total cpu time spent up to now is 13.1 secs Computing kpt #: 101 total cpu time spent up to now is 13.2 secs Computing kpt #: 102 total cpu time spent up to now is 13.3 secs Computing kpt #: 103 total cpu time spent up to now is 13.4 secs Computing kpt #: 104 total cpu time spent up to now is 13.5 secs Computing kpt #: 105 total cpu time spent up to now is 13.6 secs Computing kpt #: 106 total cpu time spent up to now is 13.7 secs Computing kpt #: 107 total cpu time spent up to now is 13.8 secs Computing kpt #: 108 total cpu time spent up to now is 13.8 secs Computing kpt #: 109 total cpu time spent up to now is 13.9 secs Computing kpt #: 110 total cpu time spent up to now is 14.0 secs Computing kpt #: 111 total cpu time spent up to now is 14.1 secs Computing kpt #: 112 total cpu time spent up to now is 14.2 secs Computing kpt #: 113 total cpu time spent up to now is 14.3 secs Computing kpt #: 114 total cpu time spent up to now is 14.4 secs Computing kpt #: 115 total cpu time spent up to now is 14.5 secs Computing kpt #: 116 total cpu time spent up to now is 14.6 secs Computing kpt #: 117 total cpu time spent up to now is 14.7 secs Computing kpt #: 118 total cpu time spent up to now is 14.8 secs Computing kpt #: 119 total cpu time spent up to now is 14.9 secs Computing kpt #: 120 total cpu time spent up to now is 15.0 secs Computing kpt #: 121 total cpu time spent up to now is 15.1 secs Computing kpt #: 122 total cpu time spent up to now is 15.2 secs Computing kpt #: 123 total cpu time spent up to now is 15.2 secs Computing kpt #: 124 total cpu time spent up to now is 15.3 secs Computing kpt #: 125 total cpu time spent up to now is 15.4 secs Computing kpt #: 126 total cpu time spent up to now is 15.5 secs Computing kpt #: 127 total cpu time spent up to now is 15.6 secs Computing kpt #: 128 total cpu time spent up to now is 15.7 secs Computing kpt #: 129 total cpu time spent up to now is 15.8 secs Computing kpt #: 130 total cpu time spent up to now is 15.9 secs Computing kpt #: 131 total cpu time spent up to now is 16.0 secs Computing kpt #: 132 total cpu time spent up to now is 16.1 secs Computing kpt #: 133 total cpu time spent up to now is 16.2 secs Computing kpt #: 134 total cpu time spent up to now is 16.2 secs Computing kpt #: 135 total cpu time spent up to now is 16.3 secs Computing kpt #: 136 total cpu time spent up to now is 16.4 secs Computing kpt #: 137 total cpu time spent up to now is 16.5 secs Computing kpt #: 138 total cpu time spent up to now is 16.6 secs Computing kpt #: 139 total cpu time spent up to now is 16.7 secs Computing kpt #: 140 total cpu time spent up to now is 16.8 secs Computing kpt #: 141 total cpu time spent up to now is 16.9 secs Computing kpt #: 142 total cpu time spent up to now is 17.0 secs Computing kpt #: 143 total cpu time spent up to now is 17.1 secs Computing kpt #: 144 total cpu time spent up to now is 17.2 secs Computing kpt #: 145 total cpu time spent up to now is 17.2 secs Computing kpt #: 146 total cpu time spent up to now is 17.3 secs Computing kpt #: 147 total cpu time spent up to now is 17.4 secs Computing kpt #: 148 total cpu time spent up to now is 17.5 secs Computing kpt #: 149 total cpu time spent up to now is 17.6 secs Computing kpt #: 150 total cpu time spent up to now is 17.7 secs Computing kpt #: 151 total cpu time spent up to now is 17.8 secs Computing kpt #: 152 total cpu time spent up to now is 17.9 secs Computing kpt #: 153 total cpu time spent up to now is 18.0 secs Computing kpt #: 154 total cpu time spent up to now is 18.1 secs Computing kpt #: 155 total cpu time spent up to now is 18.2 secs Computing kpt #: 156 total cpu time spent up to now is 18.3 secs Computing kpt #: 157 total cpu time spent up to now is 18.4 secs Computing kpt #: 158 total cpu time spent up to now is 18.5 secs Computing kpt #: 159 total cpu time spent up to now is 18.6 secs Computing kpt #: 160 total cpu time spent up to now is 18.7 secs Computing kpt #: 161 total cpu time spent up to now is 18.9 secs Computing kpt #: 162 total cpu time spent up to now is 19.0 secs Computing kpt #: 163 total cpu time spent up to now is 19.1 secs Computing kpt #: 164 total cpu time spent up to now is 19.2 secs Computing kpt #: 165 total cpu time spent up to now is 19.3 secs Computing kpt #: 166 total cpu time spent up to now is 19.5 secs Computing kpt #: 167 total cpu time spent up to now is 19.6 secs Computing kpt #: 168 total cpu time spent up to now is 19.7 secs Computing kpt #: 169 total cpu time spent up to now is 19.9 secs Computing kpt #: 170 total cpu time spent up to now is 20.0 secs Computing kpt #: 171 total cpu time spent up to now is 20.1 secs Computing kpt #: 172 total cpu time spent up to now is 20.2 secs Computing kpt #: 173 total cpu time spent up to now is 20.3 secs Computing kpt #: 174 total cpu time spent up to now is 20.5 secs Computing kpt #: 175 total cpu time spent up to now is 20.6 secs Computing kpt #: 176 total cpu time spent up to now is 20.7 secs Computing kpt #: 177 total cpu time spent up to now is 20.8 secs Computing kpt #: 178 total cpu time spent up to now is 20.9 secs Computing kpt #: 179 total cpu time spent up to now is 21.0 secs Computing kpt #: 180 total cpu time spent up to now is 21.2 secs Computing kpt #: 181 total cpu time spent up to now is 21.3 secs Computing kpt #: 182 total cpu time spent up to now is 21.4 secs Computing kpt #: 183 total cpu time spent up to now is 21.5 secs Computing kpt #: 184 total cpu time spent up to now is 21.6 secs Computing kpt #: 185 total cpu time spent up to now is 21.8 secs Computing kpt #: 186 total cpu time spent up to now is 21.9 secs Computing kpt #: 187 total cpu time spent up to now is 22.0 secs Computing kpt #: 188 total cpu time spent up to now is 22.1 secs Computing kpt #: 189 total cpu time spent up to now is 22.2 secs Computing kpt #: 190 total cpu time spent up to now is 22.3 secs Computing kpt #: 191 total cpu time spent up to now is 22.5 secs Computing kpt #: 192 total cpu time spent up to now is 22.6 secs Computing kpt #: 193 total cpu time spent up to now is 22.7 secs Computing kpt #: 194 total cpu time spent up to now is 22.8 secs Computing kpt #: 195 total cpu time spent up to now is 22.9 secs Computing kpt #: 196 total cpu time spent up to now is 23.0 secs Computing kpt #: 197 total cpu time spent up to now is 23.1 secs Computing kpt #: 198 total cpu time spent up to now is 23.2 secs Computing kpt #: 199 total cpu time spent up to now is 23.3 secs Computing kpt #: 200 total cpu time spent up to now is 23.4 secs Computing kpt #: 201 total cpu time spent up to now is 23.5 secs Computing kpt #: 202 total cpu time spent up to now is 23.6 secs Computing kpt #: 203 total cpu time spent up to now is 23.7 secs Computing kpt #: 204 total cpu time spent up to now is 23.8 secs Computing kpt #: 205 total cpu time spent up to now is 23.9 secs Computing kpt #: 206 total cpu time spent up to now is 24.0 secs Computing kpt #: 207 total cpu time spent up to now is 24.1 secs Computing kpt #: 208 total cpu time spent up to now is 24.2 secs Computing kpt #: 209 total cpu time spent up to now is 24.3 secs Computing kpt #: 210 total cpu time spent up to now is 24.4 secs Computing kpt #: 211 total cpu time spent up to now is 24.4 secs Computing kpt #: 212 total cpu time spent up to now is 24.5 secs Computing kpt #: 213 total cpu time spent up to now is 24.6 secs Computing kpt #: 214 total cpu time spent up to now is 24.7 secs Computing kpt #: 215 total cpu time spent up to now is 24.8 secs Computing kpt #: 216 total cpu time spent up to now is 24.9 secs Computing kpt #: 217 total cpu time spent up to now is 25.0 secs Computing kpt #: 218 total cpu time spent up to now is 25.1 secs Computing kpt #: 219 total cpu time spent up to now is 25.1 secs Computing kpt #: 220 total cpu time spent up to now is 25.2 secs Computing kpt #: 221 total cpu time spent up to now is 25.3 secs Computing kpt #: 222 total cpu time spent up to now is 25.4 secs Computing kpt #: 223 total cpu time spent up to now is 25.5 secs Computing kpt #: 224 total cpu time spent up to now is 25.6 secs Computing kpt #: 225 total cpu time spent up to now is 25.7 secs Computing kpt #: 226 total cpu time spent up to now is 25.7 secs Computing kpt #: 227 total cpu time spent up to now is 25.8 secs Computing kpt #: 228 total cpu time spent up to now is 25.9 secs Computing kpt #: 229 total cpu time spent up to now is 26.0 secs Computing kpt #: 230 total cpu time spent up to now is 26.1 secs Computing kpt #: 231 total cpu time spent up to now is 26.2 secs Computing kpt #: 232 total cpu time spent up to now is 26.2 secs Computing kpt #: 233 total cpu time spent up to now is 26.3 secs Computing kpt #: 234 total cpu time spent up to now is 26.4 secs Computing kpt #: 235 total cpu time spent up to now is 26.5 secs Computing kpt #: 236 total cpu time spent up to now is 26.6 secs Computing kpt #: 237 total cpu time spent up to now is 26.7 secs Computing kpt #: 238 total cpu time spent up to now is 26.8 secs Computing kpt #: 239 total cpu time spent up to now is 26.8 secs Computing kpt #: 240 total cpu time spent up to now is 26.9 secs Computing kpt #: 241 total cpu time spent up to now is 27.0 secs Computing kpt #: 242 total cpu time spent up to now is 27.1 secs Computing kpt #: 243 total cpu time spent up to now is 27.2 secs Computing kpt #: 244 total cpu time spent up to now is 27.3 secs Computing kpt #: 245 total cpu time spent up to now is 27.4 secs Computing kpt #: 246 total cpu time spent up to now is 27.5 secs Computing kpt #: 247 total cpu time spent up to now is 27.6 secs Computing kpt #: 248 total cpu time spent up to now is 27.7 secs Computing kpt #: 249 total cpu time spent up to now is 27.8 secs Computing kpt #: 250 total cpu time spent up to now is 27.9 secs Computing kpt #: 251 total cpu time spent up to now is 28.0 secs Computing kpt #: 252 total cpu time spent up to now is 28.1 secs Computing kpt #: 253 total cpu time spent up to now is 28.2 secs Computing kpt #: 254 total cpu time spent up to now is 28.3 secs Computing kpt #: 255 total cpu time spent up to now is 28.4 secs Computing kpt #: 256 total cpu time spent up to now is 28.5 secs Computing kpt #: 257 total cpu time spent up to now is 28.6 secs Computing kpt #: 258 total cpu time spent up to now is 28.7 secs Computing kpt #: 259 total cpu time spent up to now is 28.8 secs Computing kpt #: 260 total cpu time spent up to now is 28.9 secs Computing kpt #: 261 total cpu time spent up to now is 29.0 secs Computing kpt #: 262 total cpu time spent up to now is 29.1 secs Computing kpt #: 263 total cpu time spent up to now is 29.2 secs Computing kpt #: 264 total cpu time spent up to now is 29.2 secs Computing kpt #: 265 total cpu time spent up to now is 29.3 secs Computing kpt #: 266 total cpu time spent up to now is 29.4 secs Computing kpt #: 267 total cpu time spent up to now is 29.5 secs Computing kpt #: 268 total cpu time spent up to now is 29.6 secs Computing kpt #: 269 total cpu time spent up to now is 29.7 secs Computing kpt #: 270 total cpu time spent up to now is 29.8 secs Computing kpt #: 271 total cpu time spent up to now is 29.9 secs Computing kpt #: 272 total cpu time spent up to now is 30.0 secs Computing kpt #: 273 total cpu time spent up to now is 30.1 secs Computing kpt #: 274 total cpu time spent up to now is 30.2 secs Computing kpt #: 275 total cpu time spent up to now is 30.3 secs Computing kpt #: 276 total cpu time spent up to now is 30.4 secs Computing kpt #: 277 total cpu time spent up to now is 30.5 secs Computing kpt #: 278 total cpu time spent up to now is 30.6 secs Computing kpt #: 279 total cpu time spent up to now is 30.7 secs Computing kpt #: 280 total cpu time spent up to now is 30.8 secs Computing kpt #: 281 total cpu time spent up to now is 30.8 secs Computing kpt #: 282 total cpu time spent up to now is 30.9 secs Computing kpt #: 283 total cpu time spent up to now is 31.0 secs Computing kpt #: 284 total cpu time spent up to now is 31.1 secs Computing kpt #: 285 total cpu time spent up to now is 31.2 secs Computing kpt #: 286 total cpu time spent up to now is 31.3 secs Computing kpt #: 287 total cpu time spent up to now is 31.4 secs Computing kpt #: 288 total cpu time spent up to now is 31.5 secs Computing kpt #: 289 total cpu time spent up to now is 31.6 secs Computing kpt #: 290 total cpu time spent up to now is 31.6 secs Computing kpt #: 291 total cpu time spent up to now is 31.7 secs Computing kpt #: 292 total cpu time spent up to now is 31.8 secs Computing kpt #: 293 total cpu time spent up to now is 31.9 secs Computing kpt #: 294 total cpu time spent up to now is 32.0 secs Computing kpt #: 295 total cpu time spent up to now is 32.1 secs Computing kpt #: 296 total cpu time spent up to now is 32.2 secs Computing kpt #: 297 total cpu time spent up to now is 32.3 secs Computing kpt #: 298 total cpu time spent up to now is 32.4 secs Computing kpt #: 299 total cpu time spent up to now is 32.5 secs Computing kpt #: 300 total cpu time spent up to now is 32.6 secs Computing kpt #: 301 total cpu time spent up to now is 32.6 secs Computing kpt #: 302 total cpu time spent up to now is 32.7 secs Computing kpt #: 303 total cpu time spent up to now is 32.8 secs Computing kpt #: 304 total cpu time spent up to now is 32.9 secs Computing kpt #: 305 total cpu time spent up to now is 33.0 secs Computing kpt #: 306 total cpu time spent up to now is 33.1 secs Computing kpt #: 307 total cpu time spent up to now is 33.2 secs Computing kpt #: 308 total cpu time spent up to now is 33.3 secs Computing kpt #: 309 total cpu time spent up to now is 33.4 secs Computing kpt #: 310 total cpu time spent up to now is 33.5 secs Computing kpt #: 311 total cpu time spent up to now is 33.6 secs Computing kpt #: 312 total cpu time spent up to now is 33.7 secs Computing kpt #: 313 total cpu time spent up to now is 33.8 secs Computing kpt #: 314 total cpu time spent up to now is 33.8 secs Computing kpt #: 315 total cpu time spent up to now is 33.9 secs Computing kpt #: 316 total cpu time spent up to now is 34.0 secs Computing kpt #: 317 total cpu time spent up to now is 34.1 secs Computing kpt #: 318 total cpu time spent up to now is 34.2 secs Computing kpt #: 319 total cpu time spent up to now is 34.3 secs Computing kpt #: 320 total cpu time spent up to now is 34.4 secs Computing kpt #: 321 total cpu time spent up to now is 34.5 secs Computing kpt #: 322 total cpu time spent up to now is 34.6 secs Computing kpt #: 323 total cpu time spent up to now is 34.7 secs Computing kpt #: 324 total cpu time spent up to now is 34.8 secs Computing kpt #: 325 total cpu time spent up to now is 34.8 secs Computing kpt #: 326 total cpu time spent up to now is 34.9 secs Computing kpt #: 327 total cpu time spent up to now is 35.0 secs Computing kpt #: 328 total cpu time spent up to now is 35.1 secs Computing kpt #: 329 total cpu time spent up to now is 35.2 secs Computing kpt #: 330 total cpu time spent up to now is 35.3 secs Computing kpt #: 331 total cpu time spent up to now is 35.3 secs Computing kpt #: 332 total cpu time spent up to now is 35.4 secs Computing kpt #: 333 total cpu time spent up to now is 35.5 secs Computing kpt #: 334 total cpu time spent up to now is 35.6 secs Computing kpt #: 335 total cpu time spent up to now is 35.7 secs Computing kpt #: 336 total cpu time spent up to now is 35.8 secs Computing kpt #: 337 total cpu time spent up to now is 35.9 secs Computing kpt #: 338 total cpu time spent up to now is 35.9 secs Computing kpt #: 339 total cpu time spent up to now is 36.0 secs Computing kpt #: 340 total cpu time spent up to now is 36.1 secs Computing kpt #: 341 total cpu time spent up to now is 36.2 secs Computing kpt #: 342 total cpu time spent up to now is 36.3 secs Computing kpt #: 343 total cpu time spent up to now is 36.4 secs Computing kpt #: 344 total cpu time spent up to now is 36.5 secs Computing kpt #: 345 total cpu time spent up to now is 36.6 secs Computing kpt #: 346 total cpu time spent up to now is 36.7 secs Computing kpt #: 347 total cpu time spent up to now is 36.8 secs Computing kpt #: 348 total cpu time spent up to now is 36.9 secs Computing kpt #: 349 total cpu time spent up to now is 37.0 secs Computing kpt #: 350 total cpu time spent up to now is 37.1 secs Computing kpt #: 351 total cpu time spent up to now is 37.2 secs Computing kpt #: 352 total cpu time spent up to now is 37.3 secs Computing kpt #: 353 total cpu time spent up to now is 37.4 secs Computing kpt #: 354 total cpu time spent up to now is 37.5 secs Computing kpt #: 355 total cpu time spent up to now is 37.6 secs Computing kpt #: 356 total cpu time spent up to now is 37.7 secs Computing kpt #: 357 total cpu time spent up to now is 37.8 secs Computing kpt #: 358 total cpu time spent up to now is 37.9 secs Computing kpt #: 359 total cpu time spent up to now is 38.0 secs Computing kpt #: 360 total cpu time spent up to now is 38.1 secs Computing kpt #: 361 total cpu time spent up to now is 38.2 secs Computing kpt #: 362 total cpu time spent up to now is 38.3 secs Computing kpt #: 363 total cpu time spent up to now is 38.4 secs Computing kpt #: 364 total cpu time spent up to now is 38.4 secs Computing kpt #: 365 total cpu time spent up to now is 38.5 secs Computing kpt #: 366 total cpu time spent up to now is 38.6 secs Computing kpt #: 367 total cpu time spent up to now is 38.7 secs Computing kpt #: 368 total cpu time spent up to now is 38.8 secs Computing kpt #: 369 total cpu time spent up to now is 38.9 secs Computing kpt #: 370 total cpu time spent up to now is 39.0 secs Computing kpt #: 371 total cpu time spent up to now is 39.1 secs Computing kpt #: 372 total cpu time spent up to now is 39.2 secs Computing kpt #: 373 total cpu time spent up to now is 39.3 secs Computing kpt #: 374 total cpu time spent up to now is 39.4 secs Computing kpt #: 375 total cpu time spent up to now is 39.5 secs Computing kpt #: 376 total cpu time spent up to now is 39.6 secs Computing kpt #: 377 total cpu time spent up to now is 39.7 secs Computing kpt #: 378 total cpu time spent up to now is 39.8 secs Computing kpt #: 379 total cpu time spent up to now is 39.9 secs Computing kpt #: 380 total cpu time spent up to now is 40.1 secs Computing kpt #: 381 total cpu time spent up to now is 40.2 secs Computing kpt #: 382 total cpu time spent up to now is 40.3 secs Computing kpt #: 383 total cpu time spent up to now is 40.4 secs Computing kpt #: 384 total cpu time spent up to now is 40.5 secs Computing kpt #: 385 total cpu time spent up to now is 40.6 secs Computing kpt #: 386 total cpu time spent up to now is 40.8 secs Computing kpt #: 387 total cpu time spent up to now is 40.9 secs Computing kpt #: 388 total cpu time spent up to now is 41.0 secs Computing kpt #: 389 total cpu time spent up to now is 41.1 secs ethr = 5.56E-08, avg # of iterations = 14.9 total cpu time spent up to now is 41.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8313 -3.8313 1.5989 1.5989 1.5989 1.5989 2.2689 2.2689 2.2689 2.2689 2.2820 2.2820 9.1464 9.1464 9.6357 9.6357 9.6357 9.6357 11.3843 11.3843 19.1935 19.1935 19.1935 19.1935 19.2699 19.2699 k = 0.0085-0.0049 0.0069 ( 1046 PWs) bands (ev): -3.8303 -3.8303 1.5987 1.5987 1.5989 1.5989 2.2685 2.2685 2.2689 2.2689 2.2821 2.2821 9.1427 9.1427 9.6266 9.6266 9.6344 9.6344 11.3996 11.3996 19.1815 19.1815 19.1902 19.1902 19.2636 19.2636 k = 0.0169-0.0098 0.0138 ( 1046 PWs) bands (ev): -3.8273 -3.8273 1.5982 1.5982 1.5989 1.5989 2.2673 2.2673 2.2690 2.2690 2.2822 2.2822 9.1314 9.1314 9.6007 9.6007 9.6307 9.6307 11.4442 11.4442 19.1424 19.1424 19.1807 19.1807 19.2506 19.2506 k = 0.0254-0.0147 0.0208 ( 1046 PWs) bands (ev): -3.8223 -3.8223 1.5973 1.5973 1.5990 1.5990 2.2653 2.2653 2.2691 2.2691 2.2825 2.2825 9.1117 9.1117 9.5617 9.5617 9.6244 9.6244 11.5151 11.5151 19.0769 19.0769 19.1655 19.1655 19.2373 19.2373 k = 0.0339-0.0196 0.0277 ( 1030 PWs) bands (ev): -3.8154 -3.8154 1.5960 1.5960 1.5991 1.5991 2.2626 2.2626 2.2693 2.2693 2.2830 2.2830 9.0828 9.0828 9.5145 9.5145 9.6157 9.6157 11.6085 11.6085 18.9922 18.9922 19.1459 19.1459 19.2246 19.2246 k = 0.0424-0.0245 0.0346 ( 1030 PWs) bands (ev): -3.8065 -3.8065 1.5944 1.5944 1.5992 1.5992 2.2591 2.2591 2.2694 2.2694 2.2836 2.2836 9.0433 9.0433 9.4639 9.4639 9.6045 9.6045 11.7202 11.7202 18.8953 18.8953 19.1218 19.1218 19.2109 19.2109 k = 0.0508-0.0294 0.0415 ( 1022 PWs) bands (ev): -3.7957 -3.7957 1.5924 1.5924 1.5994 1.5994 2.2551 2.2551 2.2694 2.2694 2.2846 2.2846 8.9927 8.9927 9.4142 9.4142 9.5909 9.5909 11.8469 11.8469 18.7913 18.7913 19.0945 19.0945 19.1969 19.1969 k = 0.0593-0.0342 0.0484 ( 1022 PWs) bands (ev): -3.7830 -3.7830 1.5900 1.5900 1.5995 1.5995 2.2505 2.2505 2.2694 2.2694 2.2858 2.2858 8.9313 8.9313 9.3676 9.3676 9.5748 9.5748 11.9854 11.9854 18.6829 18.6829 19.0638 19.0638 19.1826 19.1826 k = 0.0678-0.0391 0.0554 ( 1022 PWs) bands (ev): -3.7684 -3.7684 1.5873 1.5873 1.5997 1.5997 2.2454 2.2454 2.2692 2.2692 2.2873 2.2873 8.8606 8.8606 9.3248 9.3248 9.5563 9.5563 12.1335 12.1335 18.5725 18.5725 19.0280 19.0280 19.1690 19.1690 k = 0.0763-0.0440 0.0623 ( 1014 PWs) bands (ev): -3.7520 -3.7520 1.5842 1.5842 1.5999 1.5999 2.2399 2.2399 2.2688 2.2688 2.2892 2.2892 8.7827 8.7827 9.2852 9.2852 9.5355 9.5355 12.2892 12.2892 18.4613 18.4613 18.9794 18.9794 19.1566 19.1566 k = 0.0847-0.0489 0.0692 ( 1014 PWs) bands (ev): -3.7339 -3.7339 1.5808 1.5808 1.6001 1.6001 2.2342 2.2342 2.2684 2.2684 2.2915 2.2915 8.6998 8.6998 9.2479 9.2479 9.5123 9.5123 12.4509 12.4509 18.3502 18.3502 18.8891 18.8891 19.1459 19.1459 k = 0.0932-0.0538 0.0761 ( 1014 PWs) bands (ev): -3.7140 -3.7140 1.5770 1.5770 1.6004 1.6004 2.2282 2.2282 2.2678 2.2678 2.2940 2.2940 8.6139 8.6139 9.2117 9.2117 9.4869 9.4869 12.6171 12.6171 18.2399 18.2399 18.7132 18.7132 19.0889 19.0889 k = 0.1017-0.0587 0.0830 ( 1014 PWs) bands (ev): -3.6926 -3.6926 1.5730 1.5730 1.6006 1.6006 2.2223 2.2223 2.2671 2.2671 2.2969 2.2969 8.5264 8.5264 9.1759 9.1759 9.4592 9.4592 12.7864 12.7864 18.1308 18.1308 18.4803 18.4803 19.0395 19.0395 k = 0.1102-0.0636 0.0900 ( 1018 PWs) bands (ev): -3.6695 -3.6695 1.5686 1.5686 1.6008 1.6008 2.2163 2.2163 2.2663 2.2663 2.3001 2.3001 8.4386 8.4386 9.1398 9.1398 9.4294 9.4294 12.9575 12.9575 18.0234 18.0234 18.2311 18.2311 19.0133 19.0133 k = 0.1186-0.0685 0.0969 ( 1018 PWs) bands (ev): -3.6450 -3.6450 1.5641 1.5641 1.6011 1.6011 2.2106 2.2106 2.2655 2.2655 2.3037 2.3037 8.3511 8.3511 9.1031 9.1031 9.3975 9.3975 13.1287 13.1287 17.9177 17.9177 17.9803 17.9803 18.9981 18.9981 k = 0.1271-0.0734 0.1038 ( 1014 PWs) bands (ev): -3.6190 -3.6190 1.5593 1.5593 1.6013 1.6013 2.2051 2.2051 2.2646 2.2646 2.3075 2.3075 8.2647 8.2647 9.0654 9.0654 9.3635 9.3635 13.2982 13.2982 17.7336 17.7336 17.8140 17.8140 18.9903 18.9903 k = 0.1356-0.0783 0.1107 ( 1022 PWs) bands (ev): -3.5917 -3.5917 1.5545 1.5545 1.6015 1.6015 2.2000 2.2000 2.2637 2.2637 2.3116 2.3116 8.1795 8.1795 9.0266 9.0266 9.3276 9.3276 13.4636 13.4636 17.4947 17.4947 17.7125 17.7125 18.9886 18.9886 k = 0.1441-0.0832 0.1176 ( 1022 PWs) bands (ev): -3.5632 -3.5632 1.5497 1.5497 1.6017 1.6017 2.1954 2.1954 2.2628 2.2628 2.3160 2.3160 8.0960 8.0960 8.9867 8.9867 9.2899 9.2899 13.6218 13.6218 17.2677 17.2677 17.6132 17.6132 18.9925 18.9925 k = 0.1525-0.0881 0.1246 ( 1022 PWs) bands (ev): -3.5336 -3.5336 1.5450 1.5450 1.6019 1.6019 2.1914 2.1914 2.2618 2.2618 2.3208 2.3208 8.0142 8.0142 8.9454 8.9454 9.2504 9.2504 13.7688 13.7688 17.0569 17.0569 17.5162 17.5162 19.0019 19.0019 k = 0.1610-0.0930 0.1315 ( 1022 PWs) bands (ev): -3.5029 -3.5029 1.5406 1.5406 1.6020 1.6020 2.1881 2.1881 2.2609 2.2609 2.3258 2.3258 7.9343 7.9343 8.9029 8.9029 9.2092 9.2092 13.8990 13.8990 16.8681 16.8681 17.4215 17.4215 19.0167 19.0167 k = 0.1695-0.0979 0.1384 ( 1022 PWs) bands (ev): -3.4714 -3.4714 1.5365 1.5365 1.6021 1.6021 2.1855 2.1855 2.2599 2.2599 2.3311 2.3311 7.8562 7.8562 8.8593 8.8593 9.1665 9.1665 14.0050 14.0050 16.7087 16.7087 17.3292 17.3292 19.0368 19.0368 k = 0.1780-0.1027 0.1453 ( 1030 PWs) bands (ev): -3.4390 -3.4390 1.5330 1.5330 1.6022 1.6022 2.1837 2.1837 2.2590 2.2590 2.3366 2.3366 7.7799 7.7799 8.8144 8.8144 9.1224 9.1224 14.0783 14.0783 16.5873 16.5873 17.2394 17.2394 19.0621 19.0621 k = 0.1864-0.1076 0.1522 ( 1030 PWs) bands (ev): -3.4061 -3.4061 1.5302 1.5302 1.6023 1.6023 2.1828 2.1828 2.2581 2.2581 2.3425 2.3425 7.7053 7.7053 8.7685 8.7685 9.0770 9.0770 14.1103 14.1103 16.5126 16.5126 17.1520 17.1520 19.0927 19.0927 k = 0.1949-0.1125 0.1591 ( 1030 PWs) bands (ev): -3.3726 -3.3726 1.5283 1.5283 1.6023 1.6023 2.1828 2.1828 2.2573 2.2573 2.3486 2.3486 7.6324 7.6324 8.7216 8.7216 9.0303 9.0303 14.0955 14.0955 16.4900 16.4900 17.0671 17.0671 19.1285 19.1285 k = 0.2034-0.1174 0.1661 ( 1034 PWs) bands (ev): -3.3388 -3.3388 1.5275 1.5275 1.6022 1.6022 2.1838 2.1838 2.2565 2.2565 2.3550 2.3550 7.5609 7.5609 8.6738 8.6738 8.9826 8.9826 14.0339 14.0339 16.5195 16.5195 16.9848 16.9848 19.1693 19.1693 k = 0.2119-0.1223 0.1730 ( 1038 PWs) bands (ev): -3.3047 -3.3047 1.5280 1.5280 1.6021 1.6021 2.1857 2.1857 2.2557 2.2557 2.3616 2.3616 7.4907 7.4907 8.6252 8.6252 8.9340 8.9340 13.9313 13.9313 16.5952 16.5952 16.9048 16.9048 19.2152 19.2152 k = 0.2203-0.1272 0.1799 ( 1038 PWs) bands (ev): -3.2705 -3.2705 1.5300 1.5300 1.6020 1.6020 2.1887 2.1887 2.2550 2.2550 2.3685 2.3685 7.4216 7.4216 8.5759 8.5759 8.8846 8.8846 13.7966 13.7966 16.7084 16.7084 16.8274 16.8274 19.2661 19.2661 k = 0.2288-0.1321 0.1868 ( 1038 PWs) bands (ev): -3.2364 -3.2364 1.5337 1.5337 1.6017 1.6017 2.1928 2.1928 2.2544 2.2544 2.3755 2.3755 7.3534 7.3534 8.5261 8.5261 8.8346 8.8346 13.6387 13.6387 16.7524 16.7524 16.8501 16.8501 19.3219 19.3219 k = 0.2373-0.1370 0.1937 ( 1030 PWs) bands (ev): -3.2026 -3.2026 1.5393 1.5393 1.6015 1.6015 2.1979 2.1979 2.2538 2.2538 2.3829 2.3829 7.2859 7.2859 8.4759 8.4759 8.7841 8.7841 13.4652 13.4652 16.6799 16.6799 17.0126 17.0126 19.3824 19.3824 k = 0.2458-0.1419 0.2007 ( 1022 PWs) bands (ev): -3.1690 -3.1690 1.5470 1.5470 1.6012 1.6012 2.2042 2.2042 2.2534 2.2534 2.3904 2.3904 7.2189 7.2189 8.4254 8.4254 8.7332 8.7332 13.2816 13.2816 16.6098 16.6098 17.1903 17.1903 19.4476 19.4476 k = 0.2542-0.1468 0.2076 ( 1022 PWs) bands (ev): -3.1360 -3.1360 1.5568 1.5568 1.6008 1.6008 2.2116 2.2116 2.2530 2.2530 2.3981 2.3981 7.1520 7.1520 8.3748 8.3748 8.6821 8.6821 13.0923 13.0923 16.5422 16.5422 17.3787 17.3787 19.5171 19.5171 k = 0.2627-0.1517 0.2145 ( 1030 PWs) bands (ev): -3.1036 -3.1036 1.5690 1.5690 1.6003 1.6003 2.2203 2.2203 2.2526 2.2526 2.4060 2.4060 7.0850 7.0850 8.3242 8.3242 8.6310 8.6310 12.9004 12.9004 16.4770 16.4770 17.5748 17.5748 19.5909 19.5909 k = 0.2712-0.1566 0.2214 ( 1030 PWs) bands (ev): -3.0721 -3.0721 1.5837 1.5837 1.5998 1.5998 2.2303 2.2303 2.2524 2.2524 2.4140 2.4140 7.0176 7.0176 8.2737 8.2737 8.5799 8.5799 12.7080 12.7080 16.4143 16.4143 17.7761 17.7761 19.6689 19.6689 k = 0.2797-0.1615 0.2283 ( 1030 PWs) bands (ev): -3.0414 -3.0414 1.5993 1.5993 1.6008 1.6008 2.2417 2.2417 2.2522 2.2522 2.4222 2.4222 6.9496 6.9496 8.2235 8.2235 8.5291 8.5291 12.5171 12.5171 16.3540 16.3540 17.9808 17.9808 19.7509 19.7509 k = 0.2881-0.1664 0.2353 ( 1030 PWs) bands (ev): -3.0117 -3.0117 1.5987 1.5987 1.6204 1.6204 2.2521 2.2521 2.2546 2.2546 2.4305 2.4305 6.8807 6.8807 8.1737 8.1737 8.4787 8.4787 12.3289 12.3289 16.2961 16.2961 18.1874 18.1874 19.8367 19.8367 k = 0.2966-0.1712 0.2422 ( 1030 PWs) bands (ev): -2.9831 -2.9831 1.5980 1.5980 1.6424 1.6424 2.2521 2.2521 2.2692 2.2692 2.4389 2.4389 6.8107 6.8107 8.1245 8.1245 8.4288 8.4288 12.1445 12.1445 16.2407 16.2407 18.3948 18.3948 19.9259 19.9259 k = 0.3051-0.1761 0.2491 ( 1030 PWs) bands (ev): -2.9558 -2.9558 1.5973 1.5973 1.6667 1.6667 2.2521 2.2521 2.2856 2.2856 2.4473 2.4473 6.7391 6.7391 8.0760 8.0760 8.3796 8.3796 11.9648 11.9648 16.1876 16.1876 18.6018 18.6018 20.0185 20.0185 k = 0.3136-0.1810 0.2560 ( 1030 PWs) bands (ev): -2.9298 -2.9298 1.5966 1.5966 1.6931 1.6931 2.2522 2.2522 2.3042 2.3042 2.4558 2.4558 6.6659 6.6659 8.0283 8.0283 8.3313 8.3313 11.7906 11.7906 16.1369 16.1369 18.8076 18.8076 20.1142 20.1142 k = 0.3220-0.1859 0.2629 ( 1030 PWs) bands (ev): -2.9051 -2.9051 1.5958 1.5958 1.7213 1.7213 2.2524 2.2524 2.3252 2.3252 2.4642 2.4642 6.5908 6.5908 7.9816 7.9816 8.2839 8.2839 11.6224 11.6224 16.0886 16.0886 19.0113 19.0113 20.2126 20.2126 k = 0.3305-0.1908 0.2699 ( 1030 PWs) bands (ev): -2.8818 -2.8818 1.5950 1.5950 1.7509 1.7509 2.2526 2.2526 2.3489 2.3489 2.4726 2.4726 6.5135 6.5135 7.9361 7.9361 8.2376 8.2376 11.4608 11.4608 16.0426 16.0426 19.2120 19.2120 20.3135 20.3135 k = 0.3390-0.1957 0.2768 ( 1030 PWs) bands (ev): -2.8600 -2.8600 1.5941 1.5941 1.7815 1.7815 2.2529 2.2529 2.3758 2.3758 2.4810 2.4810 6.4340 6.4340 7.8918 7.8918 8.1926 8.1926 11.3063 11.3063 15.9990 15.9990 19.4092 19.4092 20.4166 20.4166 k = 0.3475-0.2006 0.2837 ( 1030 PWs) bands (ev): -2.8397 -2.8397 1.5933 1.5933 1.8126 1.8126 2.2532 2.2532 2.4062 2.4062 2.4893 2.4893 6.3522 6.3522 7.8488 7.8488 8.1489 8.1489 11.1593 11.1593 15.9577 15.9577 19.6019 19.6019 20.5215 20.5215 k = 0.3559-0.2055 0.2906 ( 1030 PWs) bands (ev): -2.8208 -2.8208 1.5924 1.5924 1.8435 1.8435 2.2535 2.2535 2.4405 2.4405 2.4974 2.4974 6.2680 6.2680 7.8074 7.8074 8.1068 8.1068 11.0200 11.0200 15.9187 15.9187 19.7895 19.7895 20.6277 20.6277 k = 0.3644-0.2104 0.2975 ( 1034 PWs) bands (ev): -2.8033 -2.8033 1.5916 1.5916 1.8738 1.8738 2.2539 2.2539 2.4790 2.4790 2.5053 2.5053 6.1814 6.1814 7.7676 7.7676 8.0663 8.0663 10.8887 10.8887 15.8820 15.8820 19.9713 19.9713 20.7350 20.7350 k = 0.3729-0.2153 0.3045 ( 1034 PWs) bands (ev): -2.7873 -2.7873 1.5907 1.5907 1.9029 1.9029 2.2543 2.2543 2.5130 2.5130 2.5222 2.5222 6.0926 6.0926 7.7296 7.7296 8.0276 8.0276 10.7657 10.7657 15.8476 15.8476 20.1465 20.1465 20.8427 20.8427 k = 0.3814-0.2202 0.3114 ( 1034 PWs) bands (ev): -2.7727 -2.7727 1.5899 1.5899 1.9303 1.9303 2.2547 2.2547 2.5205 2.5205 2.5699 2.5699 6.0017 6.0017 7.6934 7.6934 7.9908 7.9908 10.6511 10.6511 15.8154 15.8154 20.3145 20.3145 20.9503 20.9503 k = 0.3898-0.2251 0.3183 ( 1042 PWs) bands (ev): -2.7595 -2.7595 1.5890 1.5890 1.9557 1.9557 2.2551 2.2551 2.5277 2.5277 2.6223 2.6223 5.9091 5.9091 7.6592 7.6592 7.9559 7.9559 10.5449 10.5449 15.7856 15.7856 20.4747 20.4747 21.0573 21.0573 k = 0.3983-0.2300 0.3252 ( 1042 PWs) bands (ev): -2.7475 -2.7475 1.5882 1.5882 1.9789 1.9789 2.2555 2.2555 2.5345 2.5345 2.6790 2.6790 5.8153 5.8153 7.6271 7.6271 7.9232 7.9232 10.4472 10.4472 15.7579 15.7579 20.6262 20.6262 21.1630 21.1630 k = 0.4068-0.2349 0.3321 ( 1042 PWs) bands (ev): -2.7368 -2.7368 1.5874 1.5874 1.9998 1.9998 2.2560 2.2560 2.5409 2.5409 2.7396 2.7396 5.7206 5.7206 7.5972 7.5972 7.8927 7.8927 10.3580 10.3580 15.7326 15.7326 20.7685 20.7685 21.2665 21.2665 k = 0.4153-0.2397 0.3391 ( 1042 PWs) bands (ev): -2.7273 -2.7273 1.5867 1.5867 2.0184 2.0184 2.2564 2.2564 2.5470 2.5470 2.8032 2.8032 5.6259 5.6259 7.5695 7.5695 7.8645 7.8645 10.2772 10.2772 15.7095 15.7095 20.9008 20.9008 21.3670 21.3670 k = 0.4237-0.2446 0.3460 ( 1046 PWs) bands (ev): -2.7189 -2.7189 1.5860 1.5860 2.0349 2.0349 2.2568 2.2568 2.5526 2.5526 2.8691 2.8691 5.5321 5.5321 7.5442 7.5442 7.8387 7.8387 10.2046 10.2046 15.6886 15.6886 21.0227 21.0227 21.4635 21.4635 k = 0.4322-0.2495 0.3529 ( 1046 PWs) bands (ev): -2.7116 -2.7116 1.5854 1.5854 2.0492 2.0492 2.2571 2.2571 2.5577 2.5577 2.9362 2.9362 5.4401 5.4401 7.5213 7.5213 7.8154 7.8154 10.1403 10.1403 15.6699 15.6699 21.1335 21.1335 21.5550 21.5550 k = 0.4407-0.2544 0.3598 ( 1054 PWs) bands (ev): -2.7054 -2.7054 1.5848 1.5848 2.0615 2.0615 2.2575 2.2575 2.5623 2.5623 3.0030 3.0030 5.3513 5.3513 7.5010 7.5010 7.7946 7.7946 10.0839 10.0839 15.6534 15.6534 21.2326 21.2326 21.6402 21.6402 k = 0.4492-0.2593 0.3667 ( 1050 PWs) bands (ev): -2.7001 -2.7001 1.5843 1.5843 2.0720 2.0720 2.2578 2.2578 2.5663 2.5663 3.0680 3.0680 5.2673 5.2673 7.4832 7.4832 7.7765 7.7765 10.0356 10.0356 15.6391 15.6391 21.3196 21.3196 21.7178 21.7178 k = 0.4576-0.2642 0.3737 ( 1050 PWs) bands (ev): -2.6956 -2.6956 1.5839 1.5839 2.0806 2.0806 2.2580 2.2580 2.5698 2.5698 3.1292 3.1292 5.1899 5.1899 7.4680 7.4680 7.7610 7.7610 9.9949 9.9949 15.6271 15.6271 21.3941 21.3941 21.7866 21.7866 k = 0.4661-0.2691 0.3806 ( 1042 PWs) bands (ev): -2.6921 -2.6921 1.5835 1.5835 2.0876 2.0876 2.2582 2.2582 2.5726 2.5726 3.1845 3.1845 5.1214 5.1214 7.4556 7.4556 7.7483 7.7483 9.9618 9.9618 15.6173 15.6173 21.4556 21.4556 21.8452 21.8452 k = 0.4746-0.2740 0.3875 ( 1034 PWs) bands (ev): -2.6894 -2.6894 1.5833 1.5833 2.0930 2.0930 2.2584 2.2584 2.5749 2.5749 3.2314 3.2314 5.0642 5.0642 7.4459 7.4459 7.7384 7.7384 9.9363 9.9363 15.6096 15.6096 21.5038 21.5038 21.8924 21.8924 k = 0.4831-0.2789 0.3944 ( 1034 PWs) bands (ev): -2.6875 -2.6875 1.5830 1.5830 2.0968 2.0968 2.2585 2.2585 2.5765 2.5765 3.2674 3.2674 5.0209 5.0209 7.4389 7.4389 7.7313 7.7313 9.9181 9.9181 15.6041 15.6041 21.5384 21.5384 21.9269 21.9269 k = 0.4915-0.2838 0.4013 ( 1034 PWs) bands (ev): -2.6863 -2.6863 1.5829 1.5829 2.0990 2.0990 2.2586 2.2586 2.5775 2.5775 3.2900 3.2900 4.9938 4.9938 7.4347 7.4347 7.7270 7.7270 9.9072 9.9072 15.6009 15.6009 21.5592 21.5592 21.9480 21.9480 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -2.6859 -2.6859 1.5829 1.5829 2.0998 2.0998 2.2586 2.2586 2.5778 2.5778 3.2978 3.2978 4.9846 4.9846 7.4333 7.4333 7.7256 7.7256 9.9036 9.9036 15.5998 15.5998 21.5662 21.5662 21.9551 21.9551 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -2.6859 -2.6859 1.5829 1.5829 2.0998 2.0998 2.2586 2.2586 2.5778 2.5778 3.2978 3.2978 4.9846 4.9846 7.4333 7.4333 7.7256 7.7256 9.9036 9.9036 15.5998 15.5998 21.5662 21.5662 21.9551 21.9551 k = 0.5000-0.2791 0.4151 ( 1034 PWs) bands (ev): -2.6855 -2.6855 1.5828 1.5828 2.0994 2.0994 2.2582 2.2582 2.5774 2.5774 3.2970 3.2970 4.9864 4.9864 7.4300 7.4300 7.7213 7.7213 9.9144 9.9144 15.6030 15.6030 21.5597 21.5597 21.9471 21.9471 k = 0.5000-0.2694 0.4219 ( 1034 PWs) bands (ev): -2.6841 -2.6841 1.5827 1.5827 2.0983 2.0983 2.2569 2.2569 2.5761 2.5761 3.2946 3.2946 4.9920 4.9920 7.4203 7.4203 7.7089 7.7089 9.9466 9.9466 15.6127 15.6127 21.5403 21.5403 21.9207 21.9207 k = 0.5000-0.2598 0.4287 ( 1034 PWs) bands (ev): -2.6817 -2.6817 1.5824 1.5824 2.0965 2.0965 2.2548 2.2548 2.5739 2.5739 3.2907 3.2907 5.0013 5.0013 7.4041 7.4041 7.6892 7.6892 9.9990 9.9990 15.6289 15.6289 21.5080 21.5080 21.8702 21.8702 k = 0.5000-0.2502 0.4355 ( 1036 PWs) bands (ev): -2.6784 -2.6784 1.5820 1.5820 2.0940 2.0940 2.2520 2.2520 2.5710 2.5710 3.2853 3.2853 5.0142 5.0142 7.3818 7.3818 7.6635 7.6635 10.0703 10.0703 15.6514 15.6514 21.4631 21.4631 21.7893 21.7893 k = 0.5000-0.2406 0.4423 ( 1040 PWs) bands (ev): -2.6743 -2.6743 1.5815 1.5815 2.0907 2.0907 2.2484 2.2484 2.5672 2.5672 3.2786 3.2786 5.0307 5.0307 7.3536 7.3536 7.6331 7.6331 10.1585 10.1585 15.6803 15.6803 21.4059 21.4059 21.6752 21.6752 k = 0.5000-0.2309 0.4491 ( 1048 PWs) bands (ev): -2.6693 -2.6693 1.5808 1.5808 2.0866 2.0866 2.2442 2.2442 2.5626 2.5626 3.2706 3.2706 5.0506 5.0506 7.3204 7.3204 7.5992 7.5992 10.2620 10.2620 15.7154 15.7154 21.3364 21.3364 21.5307 21.5307 k = 0.5000-0.2213 0.4559 ( 1044 PWs) bands (ev): -2.6635 -2.6635 1.5800 1.5800 2.0817 2.0817 2.2394 2.2394 2.5574 2.5574 3.2615 3.2615 5.0740 5.0740 7.2828 7.2828 7.5625 7.5625 10.3789 10.3789 15.7567 15.7567 21.2532 21.2532 21.3633 21.3633 k = 0.5000-0.2117 0.4627 ( 1044 PWs) bands (ev): -2.6570 -2.6570 1.5790 1.5790 2.0760 2.0760 2.2342 2.2342 2.5515 2.5515 3.2516 3.2516 5.1006 5.1006 7.2418 7.2418 7.5236 7.5236 10.5078 10.5078 15.8040 15.8040 21.1373 21.1373 21.1980 21.1980 k = 0.5000-0.2021 0.4695 ( 1054 PWs) bands (ev): -2.6498 -2.6498 1.5779 1.5779 2.0695 2.0695 2.2286 2.2286 2.5450 2.5450 3.2409 3.2409 5.1304 5.1304 7.1985 7.1985 7.4828 7.4828 10.6471 10.6471 15.8572 15.8572 20.9479 20.9479 21.0810 21.0810 k = 0.5000-0.1925 0.4763 ( 1054 PWs) bands (ev): -2.6419 -2.6419 1.5765 1.5765 2.0623 2.0623 2.2228 2.2228 2.5380 2.5380 3.2296 3.2296 5.1632 5.1632 7.1539 7.1539 7.4401 7.4401 10.7958 10.7958 15.9163 15.9163 20.7314 20.7314 20.9701 20.9701 k = 0.5000-0.1828 0.4831 ( 1054 PWs) bands (ev): -2.6335 -2.6335 1.5748 1.5748 2.0543 2.0543 2.2167 2.2167 2.5306 2.5306 3.2180 3.2180 5.1989 5.1989 7.1088 7.1088 7.3956 7.3956 10.9527 10.9527 15.9810 15.9810 20.5036 20.5036 20.8534 20.8534 k = 0.5000-0.1732 0.4899 ( 1050 PWs) bands (ev): -2.6247 -2.6247 1.5729 1.5729 2.0457 2.0457 2.2106 2.2106 2.5228 2.5228 3.2062 3.2062 5.2373 5.2373 7.0641 7.0641 7.3493 7.3493 11.1168 11.1168 16.0512 16.0512 20.2680 20.2680 20.7303 20.7303 k = 0.5000-0.1636 0.4967 ( 1050 PWs) bands (ev): -2.6154 -2.6154 1.5707 1.5707 2.0366 2.0366 2.2044 2.2044 2.5147 2.5147 3.1943 3.1943 5.2784 5.2784 7.0202 7.0202 7.3011 7.3011 11.2874 11.2874 16.1268 16.1268 20.0270 20.0270 20.6011 20.6011 k = 0.5000-0.1540 0.5035 ( 1050 PWs) bands (ev): -2.6059 -2.6059 1.5681 1.5681 2.0270 2.0270 2.1982 2.1982 2.5066 2.5066 3.1827 3.1827 5.3220 5.3220 6.9777 6.9777 7.2513 7.2513 11.4637 11.4637 16.2076 16.2076 19.7820 19.7820 20.4668 20.4668 k = 0.5000-0.1443 0.5103 ( 1046 PWs) bands (ev): -2.5962 -2.5962 1.5653 1.5653 2.0171 2.0171 2.1921 2.1921 2.4983 2.4983 3.1713 3.1713 5.3679 5.3679 6.9368 6.9368 7.1998 7.1998 11.6449 11.6449 16.2935 16.2935 19.5346 19.5346 20.3278 20.3278 k = 0.5000-0.1347 0.5171 ( 1050 PWs) bands (ev): -2.5864 -2.5864 1.5621 1.5621 2.0071 2.0071 2.1860 2.1860 2.4902 2.4902 3.1602 3.1602 5.4160 5.4160 6.8978 6.8978 7.1468 7.1468 11.8304 11.8304 16.3842 16.3842 19.2858 19.2858 20.1851 20.1851 k = 0.5000-0.1251 0.5239 ( 1050 PWs) bands (ev): -2.5766 -2.5766 1.5586 1.5586 1.9972 1.9972 2.1801 2.1801 2.4822 2.4822 3.1498 3.1498 5.4661 5.4661 6.8608 6.8608 7.0927 7.0927 12.0193 12.0193 16.4795 16.4795 19.0369 19.0369 20.0391 20.0391 k = 0.5000-0.1155 0.5307 ( 1054 PWs) bands (ev): -2.5670 -2.5670 1.5548 1.5548 1.9874 1.9874 2.1743 2.1743 2.4744 2.4744 3.1399 3.1399 5.5182 5.5182 6.8257 6.8257 7.0376 7.0376 12.2110 12.2110 16.5794 16.5794 18.7890 18.7890 19.8907 19.8907 k = 0.5000-0.1058 0.5375 ( 1050 PWs) bands (ev): -2.5576 -2.5576 1.5507 1.5507 1.9781 1.9781 2.1686 2.1686 2.4671 2.4671 3.1307 3.1307 5.5720 5.5720 6.7922 6.7922 6.9820 6.9820 12.4045 12.4045 16.6836 16.6836 18.5432 18.5432 19.7403 19.7403 k = 0.5000-0.0962 0.5443 ( 1050 PWs) bands (ev): -2.5486 -2.5486 1.5465 1.5465 1.9692 1.9692 2.1632 2.1632 2.4601 2.4601 3.1222 3.1222 5.6274 5.6274 6.7598 6.7598 6.9268 6.9268 12.5989 12.5989 16.7919 16.7919 18.3008 18.3008 19.5885 19.5885 k = 0.5000-0.0866 0.5511 ( 1056 PWs) bands (ev): -2.5400 -2.5400 1.5421 1.5421 1.9610 1.9610 2.1581 2.1581 2.4537 2.4537 3.1145 3.1145 5.6844 5.6844 6.7273 6.7273 6.8731 6.8731 12.7927 12.7927 16.9038 16.9038 18.0633 18.0633 19.4358 19.4358 k = 0.5000-0.0770 0.5579 ( 1054 PWs) bands (ev): -2.5320 -2.5320 1.5377 1.5377 1.9535 1.9535 2.1533 2.1533 2.4478 2.4478 3.1075 3.1075 5.7426 5.7426 6.6929 6.6929 6.8232 6.8232 12.9847 12.9847 17.0190 17.0190 17.8329 17.8329 19.2828 19.2828 k = 0.5000-0.0674 0.5647 ( 1054 PWs) bands (ev): -2.5247 -2.5247 1.5334 1.5334 1.9468 1.9468 2.1489 2.1489 2.4425 2.4425 3.1014 3.1014 5.8020 5.8020 6.6536 6.6536 6.7801 6.7801 13.1726 13.1726 17.1358 17.1358 17.6132 17.6132 19.1298 19.1298 k = 0.5000-0.0577 0.5715 ( 1054 PWs) bands (ev): -2.5182 -2.5182 1.5294 1.5294 1.9410 1.9410 2.1448 2.1448 2.4379 2.4379 3.0961 3.0961 5.8624 5.8624 6.6075 6.6075 6.7459 6.7459 13.3538 13.3538 17.2412 17.2412 17.4195 17.4195 18.9772 18.9772 k = 0.5000-0.0481 0.5784 ( 1050 PWs) bands (ev): -2.5125 -2.5125 1.5256 1.5256 1.9361 1.9361 2.1413 2.1413 2.4339 2.4339 3.0916 3.0916 5.9236 5.9236 6.5548 6.5548 6.7205 6.7205 13.5246 13.5246 17.1762 17.1762 17.4146 17.4146 18.8254 18.8254 k = 0.5000-0.0385 0.5852 ( 1046 PWs) bands (ev): -2.5077 -2.5077 1.5224 1.5224 1.9321 1.9321 2.1384 2.1384 2.4307 2.4307 3.0880 3.0880 5.9854 5.9854 6.4978 6.4978 6.7020 6.7020 13.6803 13.6803 17.0097 17.0097 17.5342 17.5342 18.6749 18.6749 k = 0.5000-0.0289 0.5920 ( 1046 PWs) bands (ev): -2.5039 -2.5039 1.5197 1.5197 1.9289 1.9289 2.1360 2.1360 2.4282 2.4282 3.0851 3.0851 6.0473 6.0473 6.4384 6.4384 6.6888 6.6888 13.8144 13.8144 16.8615 16.8615 17.6644 17.6644 18.5260 18.5260 k = 0.5000-0.0192 0.5988 ( 1048 PWs) bands (ev): -2.5012 -2.5012 1.5177 1.5177 1.9267 1.9267 2.1343 2.1343 2.4263 2.4263 3.0831 3.0831 6.1085 6.1085 6.3784 6.3784 6.6799 6.6799 13.9194 13.9194 16.7456 16.7456 17.7983 17.7983 18.3796 18.3796 k = 0.5000-0.0096 0.6056 ( 1048 PWs) bands (ev): -2.4995 -2.4995 1.5165 1.5165 1.9254 1.9254 2.1332 2.1332 2.4252 2.4252 3.0819 3.0819 6.1661 6.1661 6.3215 6.3215 6.6747 6.6747 13.9869 13.9869 16.6713 16.6713 17.9321 17.9321 18.2384 18.2384 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -2.4990 -2.4990 1.5161 1.5161 1.9250 1.9250 2.1329 2.1329 2.4249 2.4249 3.0815 3.0815 6.1997 6.1997 6.2880 6.2880 6.6730 6.6730 14.0102 14.0102 16.6457 16.6457 18.0289 18.0289 18.1392 18.1392 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -2.4990 -2.4990 1.5161 1.5161 1.9250 1.9250 2.1329 2.1329 2.4249 2.4249 3.0815 3.0815 6.1997 6.1997 6.2880 6.2880 6.6730 6.6730 14.0102 14.0102 16.6457 16.6457 18.0289 18.0289 18.1392 18.1392 k = 0.4940 0.0103 0.6124 ( 1048 PWs) bands (ev): -2.4992 -2.4992 1.5162 1.5162 1.9249 1.9249 2.1330 2.1330 2.4249 2.4249 3.0805 3.0805 6.1792 6.1792 6.2971 6.2971 6.6892 6.6892 13.9981 13.9981 16.6544 16.6544 17.9738 17.9738 18.2010 18.2010 k = 0.4881 0.0206 0.6124 ( 1048 PWs) bands (ev): -2.4998 -2.4998 1.5166 1.5166 1.9249 1.9249 2.1332 2.1332 2.4251 2.4251 3.0777 3.0777 6.1424 6.1424 6.2980 6.2980 6.7387 6.7387 13.9616 13.9616 16.6801 16.6801 17.8977 17.8977 18.2980 18.2980 k = 0.4821 0.0309 0.6124 ( 1048 PWs) bands (ev): -2.5008 -2.5008 1.5172 1.5172 1.9248 1.9248 2.1336 2.1336 2.4255 2.4255 3.0732 3.0732 6.1032 6.1032 6.2830 6.2830 6.8154 6.8154 13.9019 13.9019 16.7204 16.7204 17.8323 17.8323 18.3998 18.3998 k = 0.4762 0.0412 0.6124 ( 1044 PWs) bands (ev): -2.5021 -2.5021 1.5180 1.5180 1.9249 1.9249 2.1341 2.1341 2.4261 2.4261 3.0673 3.0673 6.0646 6.0646 6.2579 6.2579 6.9098 6.9098 13.8211 13.8211 16.7712 16.7712 17.7832 17.7832 18.5030 18.5030 k = 0.4702 0.0515 0.6124 ( 1044 PWs) bands (ev): -2.5036 -2.5036 1.5189 1.5189 1.9250 1.9250 2.1345 2.1345 2.4269 2.4269 3.0602 3.0602 6.0272 6.0272 6.2282 6.2282 7.0154 7.0154 13.7221 13.7221 16.8262 16.8262 17.7546 17.7546 18.6065 18.6065 k = 0.4643 0.0619 0.6124 ( 1048 PWs) bands (ev): -2.5054 -2.5054 1.5200 1.5200 1.9253 1.9253 2.1349 2.1349 2.4280 2.4280 3.0521 3.0521 5.9916 5.9916 6.1968 6.1968 7.1282 7.1282 13.6083 13.6083 16.8782 16.8782 17.7512 17.7512 18.7097 18.7097 k = 0.4583 0.0722 0.6124 ( 1050 PWs) bands (ev): -2.5072 -2.5072 1.5212 1.5212 1.9258 1.9258 2.1352 2.1352 2.4293 2.4293 3.0431 3.0431 5.9578 5.9578 6.1654 6.1654 7.2458 7.2458 13.4827 13.4827 16.9200 16.9200 17.7774 17.7774 18.8119 18.8119 k = 0.4524 0.0825 0.6124 ( 1050 PWs) bands (ev): -2.5092 -2.5092 1.5225 1.5225 1.9265 1.9265 2.1353 2.1353 2.4310 2.4310 3.0336 3.0336 5.9260 5.9260 6.1351 6.1351 7.3664 7.3664 13.3487 13.3487 16.9473 16.9473 17.8350 17.8350 18.9127 18.9127 k = 0.4464 0.0928 0.6124 ( 1051 PWs) bands (ev): -2.5113 -2.5113 1.5238 1.5238 1.9274 1.9274 2.1352 2.1352 2.4329 2.4329 3.0236 3.0236 5.8963 5.8963 6.1062 6.1062 7.4888 7.4888 13.2090 13.2090 16.9598 16.9598 17.9217 17.9217 19.0114 19.0114 k = 0.4405 0.1031 0.6124 ( 1047 PWs) bands (ev): -2.5133 -2.5133 1.5251 1.5251 1.9286 1.9286 2.1348 2.1348 2.4351 2.4351 3.0134 3.0134 5.8687 5.8687 6.0792 6.0792 7.6115 7.6115 13.0664 13.0664 16.9605 16.9605 18.0324 18.0324 19.1073 19.1073 k = 0.4345 0.1134 0.6124 ( 1047 PWs) bands (ev): -2.5153 -2.5153 1.5264 1.5264 1.9300 1.9300 2.1343 2.1343 2.4375 2.4375 3.0032 3.0032 5.8433 5.8433 6.0542 6.0542 7.7332 7.7332 12.9232 12.9232 16.9532 16.9532 18.1611 18.1611 19.1996 19.1996 k = 0.4286 0.1237 0.6124 ( 1047 PWs) bands (ev): -2.5173 -2.5173 1.5276 1.5276 1.9315 1.9315 2.1335 2.1335 2.4400 2.4400 2.9932 2.9932 5.8202 5.8202 6.0315 6.0315 7.8527 7.8527 12.7819 12.7819 16.9414 16.9414 18.3026 18.3026 19.2875 19.2875 k = 0.4226 0.1340 0.6124 ( 1054 PWs) bands (ev): -2.5191 -2.5191 1.5287 1.5287 1.9332 1.9332 2.1325 2.1325 2.4427 2.4427 2.9836 2.9836 5.7994 5.7994 6.0110 6.0110 7.9684 7.9684 12.6449 12.6449 16.9274 16.9274 18.4522 18.4522 19.3701 19.3701 k = 0.4167 0.1443 0.6124 ( 1054 PWs) bands (ev): -2.5208 -2.5208 1.5298 1.5298 1.9350 1.9350 2.1313 2.1313 2.4454 2.4454 2.9746 2.9746 5.7810 5.7810 5.9928 5.9928 8.0785 8.0785 12.5146 12.5146 16.9130 16.9130 18.6063 18.6063 19.4466 19.4466 k = 0.4107 0.1546 0.6124 ( 1050 PWs) bands (ev): -2.5224 -2.5224 1.5307 1.5307 1.9368 1.9368 2.1301 2.1301 2.4480 2.4480 2.9663 2.9663 5.7649 5.7649 5.9770 5.9770 8.1810 8.1810 12.3937 12.3937 16.8993 16.8993 18.7611 18.7611 19.5158 19.5158 k = 0.4048 0.1650 0.6124 ( 1051 PWs) bands (ev): -2.5237 -2.5237 1.5315 1.5315 1.9385 1.9385 2.1289 2.1289 2.4505 2.4505 2.9589 2.9589 5.7513 5.7513 5.9637 5.9637 8.2739 8.2739 12.2845 12.2845 16.8869 16.8869 18.9124 18.9124 19.5768 19.5768 k = 0.3988 0.1753 0.6124 ( 1053 PWs) bands (ev): -2.5248 -2.5248 1.5322 1.5322 1.9400 1.9400 2.1277 2.1277 2.4526 2.4526 2.9526 2.9526 5.7401 5.7401 5.9527 5.9527 8.3546 8.3546 12.1900 12.1900 16.8764 16.8764 19.0554 19.0554 19.6284 19.6284 k = 0.3929 0.1856 0.6124 ( 1053 PWs) bands (ev): -2.5257 -2.5257 1.5327 1.5327 1.9414 1.9414 2.1267 2.1267 2.4545 2.4545 2.9476 2.9476 5.7313 5.7313 5.9442 5.9442 8.4208 8.4208 12.1128 12.1128 16.8679 16.8679 19.1833 19.1833 19.6698 19.6698 k = 0.3869 0.1959 0.6124 ( 1053 PWs) bands (ev): -2.5264 -2.5264 1.5330 1.5330 1.9424 1.9424 2.1259 2.1259 2.4558 2.4558 2.9439 2.9439 5.7251 5.7251 5.9381 5.9381 8.4701 8.4701 12.0555 12.0555 16.8618 16.8618 19.2872 19.2872 19.7001 19.7001 k = 0.3810 0.2062 0.6124 ( 1047 PWs) bands (ev): -2.5268 -2.5268 1.5333 1.5333 1.9430 1.9430 2.1254 2.1254 2.4567 2.4567 2.9416 2.9416 5.7213 5.7213 5.9344 5.9344 8.5006 8.5006 12.0202 12.0202 16.8581 16.8581 19.3564 19.3564 19.7185 19.7185 k = 0.3750 0.2165 0.6124 ( 1043 PWs) bands (ev): -2.5269 -2.5269 1.5334 1.5334 1.9432 1.9432 2.1253 2.1253 2.4569 2.4569 2.9409 2.9409 5.7201 5.7201 5.9332 5.9332 8.5110 8.5110 12.0082 12.0082 16.8568 16.8568 19.3809 19.3809 19.7247 19.7247 k = 0.3750 0.2165 0.6124 ( 1043 PWs) bands (ev): -2.5269 -2.5269 1.5334 1.5334 1.9432 1.9432 2.1253 2.1253 2.4569 2.4569 2.9409 2.9409 5.7201 5.7201 5.9332 5.9332 8.5110 8.5110 12.0082 12.0082 16.8568 16.8568 19.3809 19.3809 19.7247 19.7247 k = 0.3690 0.2130 0.6025 ( 1047 PWs) bands (ev): -2.5172 -2.5172 1.5271 1.5271 1.9283 1.9283 2.1160 2.1160 2.4499 2.4499 2.9095 2.9095 5.7766 5.7766 5.8800 5.8800 8.5920 8.5920 12.1200 12.1200 16.9383 16.9383 19.2129 19.2129 19.6025 19.6025 k = 0.3629 0.2095 0.5926 ( 1047 PWs) bands (ev): -2.5082 -2.5082 1.5204 1.5204 1.9129 1.9129 2.1067 2.1067 2.4430 2.4430 2.8779 2.8779 5.7880 5.7880 5.8791 5.8791 8.6750 8.6750 12.2301 12.2301 17.0119 17.0119 19.0468 19.0468 19.4812 19.4812 k = 0.3569 0.2060 0.5827 ( 1047 PWs) bands (ev): -2.5001 -2.5001 1.5136 1.5136 1.8968 1.8968 2.0974 2.0974 2.4363 2.4363 2.8465 2.8465 5.7479 5.7479 5.9369 5.9369 8.7598 8.7598 12.3385 12.3385 17.0757 17.0757 18.8829 18.8829 19.3612 19.3612 k = 0.3508 0.2025 0.5729 ( 1043 PWs) bands (ev): -2.4930 -2.4930 1.5064 1.5064 1.8802 1.8802 2.0883 2.0883 2.4298 2.4298 2.8156 2.8156 5.7045 5.7045 6.0050 6.0050 8.8460 8.8460 12.4454 12.4454 17.1280 17.1280 18.7216 18.7216 19.2426 19.2426 k = 0.3448 0.1990 0.5630 ( 1043 PWs) bands (ev): -2.4872 -2.4872 1.4992 1.4992 1.8631 1.8631 2.0792 2.0792 2.4234 2.4234 2.7854 2.7854 5.6647 5.6647 6.0765 6.0765 8.9334 8.9334 12.5510 12.5510 17.1674 17.1674 18.5634 18.5634 19.1257 19.1257 k = 0.3387 0.1956 0.5531 ( 1055 PWs) bands (ev): -2.4826 -2.4826 1.4918 1.4918 1.8456 1.8456 2.0703 2.0703 2.4173 2.4173 2.7561 2.7561 5.6296 5.6296 6.1501 6.1501 9.0217 9.0217 12.6556 12.6556 17.1931 17.1931 18.4084 18.4084 19.0106 19.0106 k = 0.3327 0.1921 0.5432 ( 1063 PWs) bands (ev): -2.4797 -2.4797 1.4844 1.4844 1.8276 1.8276 2.0616 2.0616 2.4112 2.4112 2.7280 2.7280 5.5993 5.5993 6.2253 6.2253 9.1107 9.1107 12.7594 12.7594 17.2046 17.2046 18.2572 18.2572 18.8976 18.8976 k = 0.3266 0.1886 0.5334 ( 1055 PWs) bands (ev): -2.4783 -2.4783 1.4771 1.4771 1.8093 1.8093 2.0532 2.0532 2.4053 2.4053 2.7012 2.7012 5.5740 5.5740 6.3021 6.3021 9.2000 9.2000 12.8626 12.8626 17.2023 17.2023 18.1103 18.1103 18.7869 18.7869 k = 0.3206 0.1851 0.5235 ( 1055 PWs) bands (ev): -2.4788 -2.4788 1.4699 1.4699 1.7909 1.7909 2.0451 2.0451 2.3995 2.3995 2.6760 2.6760 5.5535 5.5535 6.3803 6.3803 9.2893 9.2893 12.9654 12.9654 17.1868 17.1868 17.9679 17.9679 18.6786 18.6786 k = 0.3145 0.1816 0.5136 ( 1059 PWs) bands (ev): -2.4812 -2.4812 1.4628 1.4628 1.7725 1.7725 2.0374 2.0374 2.3937 2.3937 2.6523 2.6523 5.5377 5.5377 6.4596 6.4596 9.3783 9.3783 13.0681 13.0681 17.1588 17.1588 17.8304 17.8304 18.5728 18.5728 k = 0.3085 0.1781 0.5037 ( 1059 PWs) bands (ev): -2.4857 -2.4857 1.4560 1.4560 1.7542 1.7542 2.0302 2.0302 2.3880 2.3880 2.6301 2.6301 5.5267 5.5267 6.5401 6.5401 9.4667 9.4667 13.1708 13.1708 17.1198 17.1198 17.6983 17.6983 18.4699 18.4699 k = 0.3024 0.1746 0.4938 ( 1059 PWs) bands (ev): -2.4924 -2.4924 1.4495 1.4495 1.7363 1.7363 2.0236 2.0236 2.3824 2.3824 2.6096 2.6096 5.5202 5.5202 6.6216 6.6216 9.5539 9.5539 13.2737 13.2737 17.0711 17.0711 17.5719 17.5719 18.3698 18.3698 k = 0.2964 0.1711 0.4840 ( 1049 PWs) bands (ev): -2.5013 -2.5013 1.4434 1.4434 1.7188 1.7188 2.0176 2.0176 2.3767 2.3767 2.5906 2.5906 5.5183 5.5183 6.7040 6.7040 9.6398 9.6398 13.3771 13.3771 17.0140 17.0140 17.4515 17.4515 18.2728 18.2728 k = 0.2903 0.1676 0.4741 ( 1049 PWs) bands (ev): -2.5126 -2.5126 1.4378 1.4378 1.7020 1.7020 2.0122 2.0122 2.3711 2.3711 2.5730 2.5730 5.5208 5.5208 6.7871 6.7871 9.7237 9.7237 13.4810 13.4810 16.9501 16.9501 17.3372 17.3372 18.1791 18.1791 k = 0.2843 0.1641 0.4642 ( 1049 PWs) bands (ev): -2.5262 -2.5262 1.4328 1.4328 1.6860 1.6860 2.0075 2.0075 2.3656 2.3656 2.5568 2.5568 5.5276 5.5276 6.8709 6.8709 9.8053 9.8053 13.5855 13.5855 16.8807 16.8807 17.2292 17.2292 18.0886 18.0886 k = 0.2782 0.1606 0.4543 ( 1049 PWs) bands (ev): -2.5423 -2.5423 1.4283 1.4283 1.6710 1.6710 2.0036 2.0036 2.3600 2.3600 2.5419 2.5419 5.5387 5.5387 6.9554 6.9554 9.8840 9.8840 13.6909 13.6909 16.8074 16.8074 17.1275 17.1275 18.0018 18.0018 k = 0.2722 0.1571 0.4445 ( 1049 PWs) bands (ev): -2.5607 -2.5607 1.4245 1.4245 1.6571 1.6571 2.0004 2.0004 2.3545 2.3545 2.5281 2.5281 5.5541 5.5541 7.0402 7.0402 9.9596 9.9596 13.7971 13.7971 16.7315 16.7315 17.0321 17.0321 17.9185 17.9185 k = 0.2661 0.1536 0.4346 ( 1045 PWs) bands (ev): -2.5815 -2.5815 1.4215 1.4215 1.6443 1.6443 1.9980 1.9980 2.3491 2.3491 2.5153 2.5153 5.5736 5.5736 7.1254 7.1254 10.0314 10.0314 13.9041 13.9041 16.6541 16.6541 16.9435 16.9435 17.8391 17.8391 k = 0.2601 0.1502 0.4247 ( 1049 PWs) bands (ev): -2.6046 -2.6046 1.4192 1.4192 1.6327 1.6327 1.9965 1.9965 2.3437 2.3437 2.5034 2.5034 5.5973 5.5973 7.2109 7.2109 10.0989 10.0989 14.0118 14.0118 16.5758 16.5758 16.8619 16.8619 17.7636 17.7636 k = 0.2540 0.1467 0.4148 ( 1049 PWs) bands (ev): -2.6299 -2.6299 1.4177 1.4177 1.6224 1.6224 1.9957 1.9957 2.3384 2.3384 2.4922 2.4922 5.6251 5.6251 7.2964 7.2964 10.1617 10.1617 14.1201 14.1201 16.4972 16.4972 16.7885 16.7885 17.6923 17.6923 k = 0.2480 0.1432 0.4050 ( 1049 PWs) bands (ev): -2.6574 -2.6574 1.4171 1.4171 1.6132 1.6132 1.9958 1.9958 2.3332 2.3332 2.4817 2.4817 5.6571 5.6571 7.3819 7.3819 10.2194 10.2194 14.2286 14.2286 16.4183 16.4183 16.7243 16.7243 17.6252 17.6252 k = 0.2419 0.1397 0.3951 ( 1049 PWs) bands (ev): -2.6869 -2.6869 1.4173 1.4173 1.6053 1.6053 1.9968 1.9968 2.3281 2.3281 2.4717 2.4717 5.6931 5.6931 7.4673 7.4673 10.2714 10.2714 14.3371 14.3371 16.3393 16.3393 16.6704 16.6704 17.5624 17.5624 k = 0.2359 0.1362 0.3852 ( 1051 PWs) bands (ev): -2.7183 -2.7183 1.4183 1.4183 1.5985 1.5985 1.9985 1.9985 2.3232 2.3232 2.4622 2.4622 5.7333 5.7333 7.5524 7.5524 10.3174 10.3174 14.4446 14.4446 16.2606 16.2606 16.6278 16.6278 17.5043 17.5043 k = 0.2298 0.1327 0.3753 ( 1047 PWs) bands (ev): -2.7514 -2.7514 1.4202 1.4202 1.5929 1.5929 2.0011 2.0011 2.3184 2.3184 2.4530 2.4530 5.7776 5.7776 7.6371 7.6371 10.3571 10.3571 14.5502 14.5502 16.1834 16.1834 16.5972 16.5972 17.4509 17.4509 k = 0.2238 0.1292 0.3654 ( 1047 PWs) bands (ev): -2.7861 -2.7861 1.4228 1.4228 1.5882 1.5882 2.0045 2.0045 2.3139 2.3139 2.4442 2.4442 5.8260 5.8260 7.7213 7.7213 10.3901 10.3901 14.6520 14.6520 16.1094 16.1094 16.5789 16.5789 17.4023 17.4023 k = 0.2177 0.1257 0.3556 ( 1051 PWs) bands (ev): -2.8222 -2.8222 1.4262 1.4262 1.5845 1.5845 2.0086 2.0086 2.3095 2.3095 2.4357 2.4357 5.8784 5.8784 7.8048 7.8048 10.4164 10.4164 14.7474 14.7474 16.0415 16.0415 16.5730 16.5730 17.3587 17.3587 k = 0.2117 0.1222 0.3457 ( 1055 PWs) bands (ev): -2.8596 -2.8596 1.4302 1.4302 1.5817 1.5817 2.0135 2.0135 2.3053 2.3053 2.4273 2.4273 5.9350 5.9350 7.8874 7.8874 10.4358 10.4358 14.8322 14.8322 15.9841 15.9841 16.5797 16.5797 17.3203 17.3203 k = 0.2056 0.1187 0.3358 ( 1055 PWs) bands (ev): -2.8980 -2.8980 1.4349 1.4349 1.5796 1.5796 2.0191 2.0191 2.3013 2.3013 2.4192 2.4192 5.9957 5.9957 7.9691 7.9691 10.4483 10.4483 14.9004 14.9004 15.9431 15.9431 16.5989 16.5989 17.2873 17.2873 k = 0.1996 0.1152 0.3259 ( 1055 PWs) bands (ev): -2.9373 -2.9373 1.4402 1.4402 1.5782 1.5782 2.0254 2.0254 2.2975 2.2975 2.4113 2.4113 6.0605 6.0605 8.0496 8.0496 10.4541 10.4541 14.9450 14.9450 15.9259 15.9259 16.6303 16.6303 17.2598 17.2598 k = 0.1935 0.1117 0.3161 ( 1055 PWs) bands (ev): -2.9773 -2.9773 1.4459 1.4459 1.5775 1.5775 2.0324 2.0324 2.2940 2.2940 2.4035 2.4035 6.1294 6.1294 8.1289 8.1289 10.4533 10.4533 14.9596 14.9596 15.9388 15.9388 16.6737 16.6737 17.2379 17.2379 k = 0.1875 0.1083 0.3062 ( 1055 PWs) bands (ev): -3.0178 -3.0178 1.4521 1.4521 1.5772 1.5772 2.0399 2.0399 2.2907 2.2907 2.3958 2.3958 6.2024 6.2024 8.2068 8.2068 10.4462 10.4462 14.9424 14.9424 15.9833 15.9833 16.7287 16.7287 17.2221 17.2221 k = 0.1815 0.1048 0.2963 ( 1047 PWs) bands (ev): -3.0587 -3.0587 1.4587 1.4587 1.5774 1.5774 2.0479 2.0479 2.2876 2.2876 2.3883 2.3883 6.2794 6.2794 8.2832 8.2832 10.4331 10.4331 14.8972 14.8972 16.0560 16.0560 16.7949 16.7949 17.2126 17.2126 k = 0.1754 0.1013 0.2864 ( 1047 PWs) bands (ev): -3.0997 -3.0997 1.4655 1.4655 1.5779 1.5779 2.0564 2.0564 2.2848 2.2848 2.3810 2.3810 6.3605 6.3605 8.3578 8.3578 10.4147 10.4147 14.8300 14.8300 16.1503 16.1503 16.8715 16.8715 17.2095 17.2095 k = 0.1694 0.0978 0.2766 ( 1041 PWs) bands (ev): -3.1407 -3.1407 1.4726 1.4726 1.5787 1.5787 2.0654 2.0654 2.2822 2.2822 2.3739 2.3739 6.4455 6.4455 8.4306 8.4306 10.3912 10.3912 14.7467 14.7467 16.2603 16.2603 16.9576 16.9576 17.2139 17.2139 k = 0.1633 0.0943 0.2667 ( 1041 PWs) bands (ev): -3.1815 -3.1815 1.4798 1.4798 1.5797 1.5797 2.0747 2.0747 2.2799 2.2799 2.3669 2.3669 6.5344 6.5344 8.5015 8.5015 10.3632 10.3632 14.6517 14.6517 16.3814 16.3814 17.0506 17.0506 17.2275 17.2275 k = 0.1573 0.0908 0.2568 ( 1041 PWs) bands (ev): -3.2220 -3.2220 1.4872 1.4872 1.5809 1.5809 2.0842 2.0842 2.2778 2.2778 2.3601 2.3601 6.6272 6.6272 8.5702 8.5702 10.3313 10.3313 14.5479 14.5479 16.5104 16.5104 17.1434 17.1434 17.2575 17.2575 k = 0.1512 0.0873 0.2469 ( 1041 PWs) bands (ev): -3.2621 -3.2621 1.4946 1.4946 1.5822 1.5822 2.0941 2.0941 2.2759 2.2759 2.3536 2.3536 6.7238 6.7238 8.6368 8.6368 10.2960 10.2960 14.4372 14.4372 16.6450 16.6450 17.2143 17.2143 17.3253 17.3253 k = 0.1452 0.0838 0.2370 ( 1041 PWs) bands (ev): -3.3015 -3.3015 1.5020 1.5020 1.5836 1.5836 2.1040 2.1040 2.2743 2.2743 2.3473 2.3473 6.8240 6.8240 8.7009 8.7009 10.2579 10.2579 14.3208 14.3208 16.7833 16.7833 17.2605 17.2605 17.4336 17.4336 k = 0.1391 0.0803 0.2272 ( 1041 PWs) bands (ev): -3.3403 -3.3403 1.5093 1.5093 1.5850 1.5850 2.1141 2.1141 2.2729 2.2729 2.3412 2.3412 6.9278 6.9278 8.7626 8.7626 10.2176 10.2176 14.1997 14.1997 16.9232 16.9232 17.3043 17.3043 17.5605 17.5605 k = 0.1331 0.0768 0.2173 ( 1041 PWs) bands (ev): -3.3781 -3.3781 1.5165 1.5165 1.5864 1.5864 2.1243 2.1243 2.2717 2.2717 2.3354 2.3354 7.0351 7.0351 8.8218 8.8218 10.1756 10.1756 14.0744 14.0744 17.0620 17.0620 17.3554 17.3554 17.6977 17.6977 k = 0.1270 0.0733 0.2074 ( 1029 PWs) bands (ev): -3.4150 -3.4150 1.5236 1.5236 1.5878 1.5878 2.1345 2.1345 2.2707 2.2707 2.3299 2.3299 7.1456 7.1456 8.8783 8.8783 10.1324 10.1324 13.9454 13.9454 17.1949 17.1949 17.4202 17.4202 17.8428 17.8428 k = 0.1210 0.0698 0.1975 ( 1029 PWs) bands (ev): -3.4509 -3.4509 1.5304 1.5304 1.5891 1.5891 2.1446 2.1446 2.2699 2.2699 2.3246 2.3246 7.2593 7.2593 8.9320 8.9320 10.0886 10.0886 13.8132 13.8132 17.3131 17.3131 17.5067 17.5067 17.9944 17.9944 k = 0.1149 0.0663 0.1877 ( 1031 PWs) bands (ev): -3.4855 -3.4855 1.5371 1.5371 1.5904 1.5904 2.1546 2.1546 2.2692 2.2692 2.3197 2.3197 7.3759 7.3759 8.9829 8.9829 10.0446 10.0446 13.6779 13.6779 17.4116 17.4116 17.6200 17.6200 18.1518 18.1518 k = 0.1089 0.0629 0.1778 ( 1031 PWs) bands (ev): -3.5189 -3.5189 1.5434 1.5434 1.5915 1.5915 2.1645 2.1645 2.2688 2.2688 2.3151 2.3151 7.4953 7.4953 9.0309 9.0309 10.0010 10.0010 13.5400 13.5400 17.4970 17.4970 17.7526 17.7526 18.3143 18.3143 k = 0.1028 0.0594 0.1679 ( 1027 PWs) bands (ev): -3.5510 -3.5510 1.5495 1.5495 1.5926 1.5926 2.1741 2.1741 2.2684 2.2684 2.3108 2.3108 7.6171 7.6171 9.0760 9.0760 9.9581 9.9581 13.3997 13.3997 17.5788 17.5788 17.8942 17.8942 18.4815 18.4815 k = 0.0968 0.0559 0.1580 ( 1027 PWs) bands (ev): -3.5816 -3.5816 1.5553 1.5553 1.5936 1.5936 2.1836 2.1836 2.2682 2.2682 2.3068 2.3068 7.7410 7.7410 9.1180 9.1180 9.9166 9.9166 13.2573 13.2573 17.6621 17.6621 18.0386 18.0386 18.6525 18.6525 k = 0.0907 0.0524 0.1482 ( 1027 PWs) bands (ev): -3.6106 -3.6106 1.5607 1.5607 1.5945 1.5945 2.1927 2.1927 2.2681 2.2681 2.3031 2.3031 7.8668 7.8668 9.1571 9.1571 9.8767 9.8767 13.1133 13.1133 17.7490 17.7490 18.1823 18.1823 18.8270 18.8270 k = 0.0847 0.0489 0.1383 ( 1025 PWs) bands (ev): -3.6381 -3.6381 1.5658 1.5658 1.5953 1.5953 2.2015 2.2015 2.2681 2.2681 2.2998 2.2998 7.9939 7.9939 9.1931 9.1931 9.8390 9.8390 12.9679 12.9679 17.8405 17.8405 18.3229 18.3229 19.0044 19.0044 k = 0.0786 0.0454 0.1284 ( 1029 PWs) bands (ev): -3.6640 -3.6640 1.5705 1.5705 1.5959 1.5959 2.2100 2.2100 2.2682 2.2682 2.2968 2.2968 8.1217 8.1217 9.2261 9.2261 9.8039 9.8039 12.8217 12.8217 17.9368 17.9368 18.4584 18.4584 19.1836 19.1836 k = 0.0726 0.0419 0.1185 ( 1025 PWs) bands (ev): -3.6882 -3.6882 1.5748 1.5748 1.5965 1.5965 2.2180 2.2180 2.2683 2.2683 2.2941 2.2941 8.2497 8.2497 9.2563 9.2563 9.7717 9.7717 12.6751 12.6751 18.0379 18.0379 18.5865 18.5865 19.3483 19.3483 k = 0.0665 0.0384 0.1086 ( 1025 PWs) bands (ev): -3.7106 -3.7106 1.5788 1.5788 1.5970 1.5970 2.2256 2.2256 2.2684 2.2684 2.2918 2.2918 8.3769 8.3769 9.2840 9.2840 9.7429 9.7429 12.5288 12.5288 18.1437 18.1437 18.7053 18.7053 19.3352 19.3352 k = 0.0605 0.0349 0.0988 ( 1025 PWs) bands (ev): -3.7312 -3.7312 1.5824 1.5824 1.5975 1.5975 2.2327 2.2327 2.2686 2.2686 2.2897 2.2897 8.5020 8.5020 9.3095 9.3095 9.7177 9.7177 12.3836 12.3836 18.2537 18.2537 18.8127 18.8127 19.3155 19.3155 k = 0.0544 0.0314 0.0889 ( 1025 PWs) bands (ev): -3.7500 -3.7500 1.5856 1.5856 1.5978 1.5978 2.2393 2.2393 2.2687 2.2687 2.2879 2.2879 8.6234 8.6234 9.3339 9.3339 9.6963 9.6963 12.2403 12.2403 18.3675 18.3675 18.9070 18.9070 19.2976 19.2976 k = 0.0484 0.0279 0.0790 ( 1025 PWs) bands (ev): -3.7669 -3.7669 1.5884 1.5884 1.5981 1.5981 2.2452 2.2452 2.2688 2.2688 2.2865 2.2865 8.7388 8.7388 9.3584 9.3584 9.6788 9.6788 12.1002 12.1002 18.4843 18.4843 18.9873 18.9873 19.2819 19.2819 k = 0.0423 0.0244 0.0691 ( 1025 PWs) bands (ev): -3.7819 -3.7819 1.5909 1.5909 1.5983 1.5983 2.2506 2.2506 2.2689 2.2689 2.2852 2.2852 8.8450 8.8450 9.3853 9.3853 9.6650 9.6650 11.9646 11.9646 18.6029 18.6029 19.0530 19.0530 19.2684 19.2684 k = 0.0363 0.0210 0.0593 ( 1035 PWs) bands (ev): -3.7949 -3.7949 1.5931 1.5931 1.5985 1.5985 2.2554 2.2554 2.2689 2.2689 2.2842 2.2842 8.9379 8.9379 9.4172 9.4172 9.6546 9.6546 11.8355 11.8355 18.7217 18.7217 19.1045 19.1045 19.2573 19.2573 k = 0.0302 0.0175 0.0494 ( 1035 PWs) bands (ev): -3.8060 -3.8060 1.5949 1.5949 1.5986 1.5986 2.2594 2.2594 2.2689 2.2689 2.2835 2.2835 9.0134 9.0134 9.4564 9.4564 9.6472 9.6472 11.7154 11.7154 18.8385 18.8385 19.1428 19.1428 19.2496 19.2496 k = 0.0242 0.0140 0.0395 ( 1039 PWs) bands (ev): -3.8151 -3.8151 1.5963 1.5963 1.5987 1.5987 2.2628 2.2628 2.2689 2.2689 2.2829 2.2829 9.0694 9.0694 9.5026 9.5026 9.6422 9.6422 11.6075 11.6075 18.9495 18.9495 19.1688 19.1688 19.2458 19.2458 k = 0.0181 0.0105 0.0296 ( 1049 PWs) bands (ev): -3.8222 -3.8222 1.5974 1.5974 1.5988 1.5988 2.2654 2.2654 2.2689 2.2689 2.2825 2.2825 9.1072 9.1072 9.5514 9.5514 9.6389 9.6389 11.5157 11.5157 19.0490 19.0490 19.1838 19.1838 19.2472 19.2472 k = 0.0121 0.0070 0.0198 ( 1051 PWs) bands (ev): -3.8272 -3.8272 1.5983 1.5983 1.5989 1.5989 2.2673 2.2673 2.2689 2.2689 2.2822 2.2822 9.1303 9.1303 9.5948 9.5948 9.6370 9.6370 11.4449 11.4449 19.1288 19.1288 19.1905 19.1905 19.2536 19.2536 k = 0.0060 0.0035 0.0099 ( 1049 PWs) bands (ev): -3.8303 -3.8303 1.5987 1.5987 1.5989 1.5989 2.2685 2.2685 2.2689 2.2689 2.2821 2.2821 9.1426 9.1426 9.6249 9.6249 9.6360 9.6360 11.3998 11.3998 19.1782 19.1782 19.1929 19.1929 19.2638 19.2638 k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8313 -3.8313 1.5989 1.5989 1.5989 1.5989 2.2689 2.2689 2.2689 2.2689 2.2820 2.2820 9.1464 9.1464 9.6357 9.6357 9.6357 9.6357 11.3843 11.3843 19.1935 19.1935 19.1935 19.1935 19.2699 19.2699 k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8313 -3.8313 1.5989 1.5989 1.5989 1.5989 2.2689 2.2689 2.2689 2.2689 2.2820 2.2820 9.1464 9.1464 9.6357 9.6357 9.6357 9.6357 11.3843 11.3843 19.1935 19.1935 19.1935 19.1935 19.2699 19.2699 k = 0.0098 0.0057 0.0040 ( 1046 PWs) bands (ev): -3.8303 -3.8303 1.5987 1.5987 1.5989 1.5989 2.2685 2.2685 2.2689 2.2689 2.2821 2.2821 9.1426 9.1426 9.6247 9.6247 9.6364 9.6364 11.3996 11.3996 19.1776 19.1776 19.1937 19.1937 19.2640 19.2640 k = 0.0196 0.0113 0.0080 ( 1052 PWs) bands (ev): -3.8273 -3.8273 1.5983 1.5983 1.5988 1.5988 2.2674 2.2674 2.2689 2.2689 2.2822 2.2822 9.1303 9.1303 9.5941 9.5941 9.6386 9.6386 11.4439 11.4439 19.1259 19.1259 19.1943 19.1943 19.2542 19.2542 k = 0.0294 0.0170 0.0120 ( 1049 PWs) bands (ev): -3.8223 -3.8223 1.5976 1.5976 1.5987 1.5987 2.2656 2.2656 2.2688 2.2688 2.2825 2.2825 9.1064 9.1064 9.5510 9.5510 9.6422 9.6422 11.5133 11.5133 19.0425 19.0425 19.1951 19.1951 19.2460 19.2460 k = 0.0392 0.0226 0.0160 ( 1040 PWs) bands (ev): -3.8153 -3.8153 1.5965 1.5965 1.5986 1.5986 2.2630 2.2630 2.2688 2.2688 2.2828 2.2828 9.0663 9.0663 9.5050 9.5050 9.6473 9.6473 11.6029 11.6029 18.9380 18.9380 19.1955 19.1955 19.2372 19.2372 k = 0.0490 0.0283 0.0200 ( 1040 PWs) bands (ev): -3.8063 -3.8063 1.5952 1.5952 1.5984 1.5984 2.2597 2.2597 2.2689 2.2689 2.2833 2.2833 9.0051 9.0051 9.4654 9.4654 9.6537 9.6537 11.7077 11.7077 18.8211 18.8211 19.1946 19.1946 19.2251 19.2251 k = 0.0588 0.0340 0.0240 ( 1034 PWs) bands (ev): -3.7954 -3.7954 1.5935 1.5935 1.5981 1.5981 2.2557 2.2557 2.2689 2.2689 2.2840 2.2840 8.9216 8.9216 9.4375 9.4375 9.6616 9.6616 11.8237 11.8237 18.6975 18.6975 19.1914 19.1914 19.2076 19.2076 k = 0.0686 0.0396 0.0280 ( 1028 PWs) bands (ev): -3.7825 -3.7825 1.5915 1.5915 1.5978 1.5978 2.2510 2.2510 2.2690 2.2690 2.2847 2.2847 8.8187 8.8187 9.4217 9.4217 9.6709 9.6709 11.9474 11.9474 18.5710 18.5710 19.1824 19.1824 19.1845 19.1845 k = 0.0784 0.0453 0.0320 ( 1028 PWs) bands (ev): -3.7677 -3.7677 1.5892 1.5892 1.5974 1.5974 2.2457 2.2457 2.2692 2.2692 2.2855 2.2855 8.7012 8.7012 9.4154 9.4154 9.6816 9.6816 12.0764 12.0764 18.4440 18.4440 19.1469 19.1469 19.1717 19.1717 k = 0.0882 0.0509 0.0360 ( 1028 PWs) bands (ev): -3.7510 -3.7510 1.5866 1.5866 1.5968 1.5968 2.2397 2.2397 2.2695 2.2695 2.2865 2.2865 8.5735 8.5735 9.4162 9.4162 9.6935 9.6935 12.2084 12.2084 18.3182 18.3182 19.0990 19.0990 19.1509 19.1509 k = 0.0980 0.0566 0.0400 ( 1028 PWs) bands (ev): -3.7324 -3.7324 1.5836 1.5836 1.5962 1.5962 2.2331 2.2331 2.2699 2.2699 2.2876 2.2876 8.4386 8.4386 9.4222 9.4222 9.7068 9.7068 12.3417 12.3417 18.1952 18.1952 19.0373 19.0373 19.1198 19.1198 k = 0.1078 0.0623 0.0440 ( 1028 PWs) bands (ev): -3.7119 -3.7119 1.5803 1.5803 1.5954 1.5954 2.2259 2.2259 2.2704 2.2704 2.2888 2.2888 8.2990 8.2990 9.4321 9.4321 9.7214 9.7214 12.4751 12.4751 18.0758 18.0758 18.9615 18.9615 19.0762 19.0762 k = 0.1176 0.0679 0.0480 ( 1028 PWs) bands (ev): -3.6896 -3.6896 1.5767 1.5767 1.5944 1.5944 2.2182 2.2182 2.2710 2.2710 2.2900 2.2900 8.1563 8.1563 9.4450 9.4450 9.7371 9.7371 12.6072 12.6072 17.9610 17.9610 18.8725 18.8725 19.0184 19.0184 k = 0.1275 0.0736 0.0520 ( 1025 PWs) bands (ev): -3.6656 -3.6656 1.5727 1.5727 1.5933 1.5933 2.2100 2.2100 2.2718 2.2718 2.2914 2.2914 8.0117 8.0117 9.4605 9.4605 9.7541 9.7541 12.7370 12.7370 17.8518 17.8518 18.7721 18.7721 18.9463 18.9463 k = 0.1373 0.0792 0.0560 ( 1031 PWs) bands (ev): -3.6398 -3.6398 1.5683 1.5683 1.5920 1.5920 2.2012 2.2012 2.2728 2.2728 2.2929 2.2929 7.8659 7.8659 9.4781 9.4781 9.7722 9.7722 12.8632 12.8632 17.7487 17.7487 18.6625 18.6625 18.8605 18.8605 k = 0.1471 0.0849 0.0600 ( 1025 PWs) bands (ev): -3.6123 -3.6123 1.5637 1.5637 1.5904 1.5904 2.1921 2.1921 2.2740 2.2740 2.2945 2.2945 7.7198 7.7198 9.4975 9.4975 9.7914 9.7914 12.9849 12.9849 17.6527 17.6527 18.5459 18.5459 18.7630 18.7630 k = 0.1569 0.0906 0.0640 ( 1025 PWs) bands (ev): -3.5831 -3.5831 1.5586 1.5586 1.5886 1.5886 2.1825 2.1825 2.2755 2.2755 2.2962 2.2962 7.5738 7.5738 9.5185 9.5185 9.8116 9.8116 13.1010 13.1010 17.5645 17.5645 18.4243 18.4243 18.6560 18.6560 k = 0.1667 0.0962 0.0680 ( 1025 PWs) bands (ev): -3.5524 -3.5524 1.5533 1.5533 1.5865 1.5865 2.1725 2.1725 2.2771 2.2771 2.2980 2.2980 7.4284 7.4284 9.5410 9.5410 9.8329 9.8329 13.2106 13.2106 17.4848 17.4848 18.2993 18.2993 18.5416 18.5416 k = 0.1765 0.1019 0.0720 ( 1037 PWs) bands (ev): -3.5201 -3.5201 1.5476 1.5476 1.5842 1.5842 2.1621 2.1621 2.2790 2.2790 2.2999 2.2999 7.2840 7.2840 9.5647 9.5647 9.8550 9.8550 13.3125 13.3125 17.4143 17.4143 18.1723 18.1723 18.4220 18.4220 k = 0.1863 0.1075 0.0760 ( 1037 PWs) bands (ev): -3.4864 -3.4864 1.5417 1.5417 1.5815 1.5815 2.1514 2.1514 2.2811 2.2811 2.3018 2.3018 7.1409 7.1409 9.5896 9.5896 9.8780 9.8780 13.4058 13.4058 17.3535 17.3535 18.0448 18.0448 18.2990 18.2990 k = 0.1961 0.1132 0.0800 ( 1037 PWs) bands (ev): -3.4512 -3.4512 1.5354 1.5354 1.5786 1.5786 2.1404 2.1404 2.2834 2.2834 2.3038 2.3038 6.9995 6.9995 9.6156 9.6156 9.9019 9.9019 13.4896 13.4896 17.3027 17.3027 17.9177 17.9177 18.1739 18.1739 k = 0.2059 0.1189 0.0841 ( 1037 PWs) bands (ev): -3.4148 -3.4148 1.5289 1.5289 1.5753 1.5753 2.1291 2.1291 2.2860 2.2860 2.3059 2.3059 6.8600 6.8600 9.6425 9.6425 9.9265 9.9265 13.5633 13.5633 17.2618 17.2618 17.7923 17.7923 18.0478 18.0478 k = 0.2157 0.1245 0.0881 ( 1040 PWs) bands (ev): -3.3771 -3.3771 1.5222 1.5222 1.5716 1.5716 2.1175 2.1175 2.2888 2.2888 2.3080 2.3080 6.7226 6.7226 9.6703 9.6703 9.9518 9.9518 13.6260 13.6260 17.2299 17.2299 17.6703 17.6703 17.9217 17.9217 k = 0.2255 0.1302 0.0921 ( 1040 PWs) bands (ev): -3.3382 -3.3382 1.5152 1.5152 1.5676 1.5676 2.1057 2.1057 2.2918 2.2918 2.3101 2.3101 6.5876 6.5876 9.6987 9.6987 9.9777 9.9777 13.6777 13.6777 17.2047 17.2047 17.5545 17.5545 17.7961 17.7961 k = 0.2353 0.1358 0.0961 ( 1041 PWs) bands (ev): -3.2984 -3.2984 1.5081 1.5081 1.5632 1.5632 2.0936 2.0936 2.2951 2.2951 2.3123 2.3123 6.4553 6.4553 9.7278 9.7278 10.0041 10.0041 13.7180 13.7180 17.1796 17.1796 17.4516 17.4516 17.6718 17.6718 k = 0.2451 0.1415 0.1001 ( 1041 PWs) bands (ev): -3.2575 -3.2575 1.5008 1.5008 1.5585 1.5585 2.0813 2.0813 2.2985 2.2985 2.3145 2.3145 6.3258 6.3258 9.7574 9.7574 10.0310 10.0310 13.7474 13.7474 17.1397 17.1397 17.3760 17.3760 17.5491 17.5491 k = 0.2549 0.1472 0.1041 ( 1041 PWs) bands (ev): -3.2158 -3.2158 1.4934 1.4934 1.5534 1.5534 2.0687 2.0687 2.3021 2.3021 2.3167 2.3167 6.1994 6.1994 9.7874 9.7874 10.0582 10.0582 13.7662 13.7662 17.0698 17.0698 17.3424 17.3424 17.4285 17.4285 k = 0.2647 0.1528 0.1081 ( 1041 PWs) bands (ev): -3.1735 -3.1735 1.4859 1.4859 1.5479 1.5479 2.0559 2.0559 2.3059 2.3059 2.3189 2.3189 6.0763 6.0763 9.8178 9.8178 10.0857 10.0857 13.7752 13.7752 16.9765 16.9765 17.3102 17.3102 17.3432 17.3432 k = 0.2745 0.1585 0.1121 ( 1047 PWs) bands (ev): -3.1305 -3.1305 1.4784 1.4784 1.5421 1.5421 2.0430 2.0430 2.3098 2.3098 2.3211 2.3211 5.9567 5.9567 9.8483 9.8483 10.1134 10.1134 13.7754 13.7754 16.8734 16.8734 17.1946 17.1946 17.3636 17.3636 k = 0.2843 0.1641 0.1161 ( 1053 PWs) bands (ev): -3.0871 -3.0871 1.4708 1.4708 1.5359 1.5359 2.0298 2.0298 2.3138 2.3138 2.3233 2.3233 5.8408 5.8408 9.8789 9.8789 10.1412 10.1412 13.7678 13.7678 16.7680 16.7680 17.0819 17.0819 17.3949 17.3949 k = 0.2941 0.1698 0.1201 ( 1053 PWs) bands (ev): -3.0434 -3.0434 1.4633 1.4633 1.5294 1.5294 2.0165 2.0165 2.3179 2.3179 2.3255 2.3255 5.7288 5.7288 9.9095 9.9095 10.1691 10.1691 13.7534 13.7534 16.6631 16.6631 16.9725 16.9725 17.4329 17.4329 k = 0.3039 0.1755 0.1241 ( 1056 PWs) bands (ev): -2.9995 -2.9995 1.4558 1.4558 1.5226 1.5226 2.0030 2.0030 2.3220 2.3220 2.3276 2.3276 5.6209 5.6209 9.9400 9.9400 10.1968 10.1968 13.7335 13.7335 16.5601 16.5601 16.8664 16.8664 17.4749 17.4749 k = 0.3137 0.1811 0.1281 ( 1056 PWs) bands (ev): -2.9557 -2.9557 1.4484 1.4484 1.5155 1.5155 1.9894 1.9894 2.3262 2.3262 2.3297 2.3297 5.5173 5.5173 9.9702 9.9702 10.2243 10.2243 13.7091 13.7091 16.4600 16.4600 16.7640 16.7640 17.5188 17.5188 k = 0.3235 0.1868 0.1321 ( 1050 PWs) bands (ev): -2.9122 -2.9122 1.4412 1.4412 1.5080 1.5080 1.9757 1.9757 2.3303 2.3303 2.3317 2.3317 5.4181 5.4181 10.0001 10.0001 10.2514 10.2514 13.6811 13.6811 16.3631 16.3631 16.6654 16.6654 17.5632 17.5632 k = 0.3333 0.1925 0.1361 ( 1044 PWs) bands (ev): -2.8690 -2.8690 1.4341 1.4341 1.5004 1.5004 1.9620 1.9620 2.3337 2.3337 2.3345 2.3345 5.3236 5.3236 10.0294 10.0294 10.2782 10.2782 13.6507 13.6507 16.2698 16.2698 16.5707 16.5707 17.6068 17.6068 k = 0.3431 0.1981 0.1401 ( 1047 PWs) bands (ev): -2.8265 -2.8265 1.4273 1.4273 1.4925 1.4925 1.9483 1.9483 2.3355 2.3355 2.3385 2.3385 5.2339 5.2339 10.0581 10.0581 10.3044 10.3044 13.6185 13.6185 16.1804 16.1804 16.4803 16.4803 17.6487 17.6487 k = 0.3529 0.2038 0.1441 ( 1047 PWs) bands (ev): -2.7848 -2.7848 1.4206 1.4206 1.4844 1.4844 1.9346 1.9346 2.3373 2.3373 2.3425 2.3425 5.1492 5.1492 10.0860 10.0860 10.3299 10.3299 13.5854 13.5854 16.0952 16.0952 16.3941 16.3941 17.6883 17.6883 k = 0.3627 0.2094 0.1481 ( 1044 PWs) bands (ev): -2.7441 -2.7441 1.4143 1.4143 1.4762 1.4762 1.9212 1.9212 2.3390 2.3390 2.3464 2.3464 5.0695 5.0695 10.1130 10.1130 10.3545 10.3545 13.5520 13.5520 16.0143 16.0143 16.3125 16.3125 17.7251 17.7251 k = 0.3725 0.2151 0.1521 ( 1044 PWs) bands (ev): -2.7048 -2.7048 1.4082 1.4082 1.4679 1.4679 1.9080 1.9080 2.3406 2.3406 2.3502 2.3502 4.9950 4.9950 10.1390 10.1390 10.3783 10.3783 13.5189 13.5189 15.9381 15.9381 16.2356 16.2356 17.7587 17.7587 k = 0.3824 0.2208 0.1561 ( 1044 PWs) bands (ev): -2.6670 -2.6670 1.4025 1.4025 1.4596 1.4596 1.8951 1.8951 2.3421 2.3421 2.3537 2.3537 4.9257 4.9257 10.1638 10.1638 10.4010 10.4010 13.4865 13.4865 15.8665 15.8665 16.1636 16.1636 17.7891 17.7891 k = 0.3922 0.2264 0.1601 ( 1038 PWs) bands (ev): -2.6309 -2.6309 1.3971 1.3971 1.4513 1.4513 1.8828 1.8828 2.3435 2.3435 2.3571 2.3571 4.8619 4.8619 10.1872 10.1872 10.4225 10.4225 13.4554 13.4554 15.8000 15.8000 16.0966 16.0966 17.8163 17.8163 k = 0.4020 0.2321 0.1641 ( 1038 PWs) bands (ev): -2.5969 -2.5969 1.3921 1.3921 1.4432 1.4432 1.8710 1.8710 2.3448 2.3448 2.3603 2.3603 4.8035 4.8035 10.2092 10.2092 10.4426 10.4426 13.4260 13.4260 15.7385 15.7385 16.0348 16.0348 17.8403 17.8403 k = 0.4118 0.2377 0.1681 ( 1038 PWs) bands (ev): -2.5652 -2.5652 1.3875 1.3875 1.4353 1.4353 1.8599 1.8599 2.3459 2.3459 2.3632 2.3632 4.7507 4.7507 10.2296 10.2296 10.4613 10.4613 13.3984 13.3984 15.6823 15.6823 15.9784 15.9784 17.8613 17.8613 k = 0.4216 0.2434 0.1721 ( 1038 PWs) bands (ev): -2.5361 -2.5361 1.3833 1.3833 1.4278 1.4278 1.8497 1.8497 2.3470 2.3470 2.3659 2.3659 4.7033 4.7033 10.2483 10.2483 10.4784 10.4784 13.3731 13.3731 15.6316 15.6316 15.9274 15.9274 17.8793 17.8793 k = 0.4314 0.2491 0.1761 ( 1044 PWs) bands (ev): -2.5096 -2.5096 1.3796 1.3796 1.4208 1.4208 1.8404 1.8404 2.3479 2.3479 2.3683 2.3683 4.6615 4.6615 10.2651 10.2651 10.4938 10.4938 13.3502 13.3502 15.5864 15.5864 15.8820 15.8820 17.8948 17.8948 k = 0.4412 0.2547 0.1801 ( 1044 PWs) bands (ev): -2.4862 -2.4862 1.3763 1.3763 1.4144 1.4144 1.8321 1.8321 2.3487 2.3487 2.3705 2.3705 4.6254 4.6254 10.2799 10.2799 10.5074 10.5074 13.3301 13.3301 15.5469 15.5469 15.8424 15.8424 17.9077 17.9077 k = 0.4510 0.2604 0.1841 ( 1044 PWs) bands (ev): -2.4660 -2.4660 1.3735 1.3735 1.4087 1.4087 1.8249 1.8249 2.3494 2.3494 2.3723 2.3723 4.5947 4.5947 10.2926 10.2926 10.5191 10.5191 13.3127 13.3127 15.5134 15.5134 15.8087 15.8087 17.9183 17.9183 k = 0.4608 0.2660 0.1881 ( 1044 PWs) bands (ev): -2.4492 -2.4492 1.3712 1.3712 1.4038 1.4038 1.8190 1.8190 2.3500 2.3500 2.3738 2.3738 4.5697 4.5697 10.3032 10.3032 10.5288 10.5288 13.2983 13.2983 15.4857 15.4857 15.7810 15.7810 17.9267 17.9267 k = 0.4706 0.2717 0.1921 ( 1056 PWs) bands (ev): -2.4359 -2.4359 1.3695 1.3695 1.3999 1.3999 1.8143 1.8143 2.3504 2.3504 2.3750 2.3750 4.5502 4.5502 10.3115 10.3115 10.5365 10.5365 13.2869 13.2869 15.4641 15.4641 15.7594 15.7594 17.9331 17.9331 k = 0.4804 0.2774 0.1961 ( 1056 PWs) bands (ev): -2.4264 -2.4264 1.3682 1.3682 1.3970 1.3970 1.8109 1.8109 2.3507 2.3507 2.3759 2.3759 4.5363 4.5363 10.3174 10.3174 10.5420 10.5420 13.2788 13.2788 15.4487 15.4487 15.7438 15.7438 17.9376 17.9376 k = 0.4902 0.2830 0.2001 ( 1056 PWs) bands (ev): -2.4206 -2.4206 1.3674 1.3674 1.3953 1.3953 1.8088 1.8088 2.3509 2.3509 2.3764 2.3764 4.5280 4.5280 10.3211 10.3211 10.5453 10.5453 13.2739 13.2739 15.4394 15.4394 15.7345 15.7345 17.9403 17.9403 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -2.4187 -2.4187 1.3671 1.3671 1.3947 1.3947 1.8081 1.8081 2.3510 2.3510 2.3765 2.3765 4.5252 4.5252 10.3223 10.3223 10.5464 10.5464 13.2723 13.2723 15.4363 15.4363 15.7314 15.7314 17.9412 17.9412 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -2.4187 -2.4187 1.3671 1.3671 1.3947 1.3947 1.8081 1.8081 2.3510 2.3510 2.3765 2.3765 4.5252 4.5252 10.3223 10.3223 10.5464 10.5464 13.2723 13.2723 15.4363 15.4363 15.7314 15.7314 17.9412 17.9412 k = 0.5035 0.2787 0.2098 ( 1056 PWs) bands (ev): -2.4188 -2.4188 1.3677 1.3677 1.3953 1.3953 1.8088 1.8088 2.3510 2.3510 2.3767 2.3767 4.5260 4.5260 10.3148 10.3148 10.5382 10.5382 13.2831 13.2831 15.4340 15.4340 15.7279 15.7279 17.9553 17.9553 k = 0.5069 0.2686 0.2155 ( 1056 PWs) bands (ev): -2.4192 -2.4192 1.3692 1.3692 1.3971 1.3971 1.8109 1.8109 2.3511 2.3511 2.3772 2.3772 4.5282 4.5282 10.2919 10.2919 10.5150 10.5150 13.3149 13.3149 15.4250 15.4250 15.7207 15.7207 17.9965 17.9965 k = 0.5104 0.2586 0.2211 ( 1060 PWs) bands (ev): -2.4198 -2.4198 1.3716 1.3716 1.4003 1.4003 1.8144 1.8144 2.3513 2.3513 2.3780 2.3780 4.5319 4.5319 10.2514 10.2514 10.4805 10.4805 13.3657 13.3657 15.4036 15.4036 15.7180 15.7180 18.0618 18.0618 k = 0.5139 0.2486 0.2268 ( 1058 PWs) bands (ev): -2.4206 -2.4206 1.3747 1.3747 1.4049 1.4049 1.8192 1.8192 2.3516 2.3516 2.3792 2.3792 4.5371 4.5371 10.1915 10.1915 10.4395 10.4395 13.4323 13.4323 15.3654 15.3654 15.7285 15.7285 18.1472 18.1472 k = 0.5174 0.2386 0.2325 ( 1054 PWs) bands (ev): -2.4217 -2.4217 1.3783 1.3783 1.4112 1.4112 1.8254 1.8254 2.3520 2.3520 2.3809 2.3809 4.5438 4.5438 10.1117 10.1117 10.3952 10.3952 13.5111 13.5111 15.3111 15.3111 15.7559 15.7559 18.2479 18.2479 k = 0.5208 0.2285 0.2381 ( 1052 PWs) bands (ev): -2.4230 -2.4230 1.3822 1.3822 1.4193 1.4193 1.8329 1.8329 2.3523 2.3523 2.3830 2.3830 4.5520 4.5520 10.0138 10.0138 10.3491 10.3491 13.5976 13.5976 15.2465 15.2465 15.7991 15.7991 18.3594 18.3594 k = 0.5243 0.2185 0.2438 ( 1052 PWs) bands (ev): -2.4245 -2.4245 1.3863 1.3863 1.4291 1.4291 1.8416 1.8416 2.3528 2.3528 2.3857 2.3857 4.5619 4.5619 9.9009 9.9009 10.3010 10.3010 13.6866 13.6866 15.1793 15.1793 15.8557 15.8557 18.4770 18.4770 k = 0.5278 0.2085 0.2495 ( 1052 PWs) bands (ev): -2.4262 -2.4262 1.3906 1.3906 1.4407 1.4407 1.8515 1.8515 2.3533 2.3533 2.3890 2.3890 4.5734 4.5734 9.7759 9.7759 10.2504 10.2504 13.7720 13.7720 15.1172 15.1172 15.9237 15.9237 18.5966 18.5966 k = 0.5312 0.1985 0.2552 ( 1052 PWs) bands (ev): -2.4281 -2.4281 1.3950 1.3950 1.4538 1.4538 1.8625 1.8625 2.3538 2.3538 2.3930 2.3930 4.5867 4.5867 9.6416 9.6416 10.1971 10.1971 13.8464 13.8464 15.0691 15.0691 16.0016 16.0016 18.7141 18.7141 k = 0.5347 0.1884 0.2608 ( 1052 PWs) bands (ev): -2.4303 -2.4303 1.3997 1.3997 1.4684 1.4684 1.8745 1.8745 2.3545 2.3545 2.3977 2.3977 4.6016 4.6016 9.4999 9.4999 10.1411 10.1411 13.9008 13.9008 15.0442 15.0442 16.0883 16.0883 18.8254 18.8254 k = 0.5382 0.1784 0.2665 ( 1050 PWs) bands (ev): -2.4325 -2.4325 1.4045 1.4045 1.4843 1.4843 1.8875 1.8875 2.3554 2.3554 2.4032 2.4032 4.6184 4.6184 9.3525 9.3525 10.0824 10.0824 13.9275 13.9275 15.0507 15.0507 16.1828 16.1828 18.9267 18.9267 k = 0.5417 0.1684 0.2722 ( 1049 PWs) bands (ev): -2.4350 -2.4350 1.4096 1.4096 1.5014 1.5014 1.9011 1.9011 2.3564 2.3564 2.4097 2.4097 4.6371 4.6371 9.2008 9.2008 10.0213 10.0213 13.9227 13.9227 15.0922 15.0922 16.2845 16.2845 19.0146 19.0146 k = 0.5451 0.1584 0.2778 ( 1051 PWs) bands (ev): -2.4376 -2.4376 1.4148 1.4148 1.5196 1.5196 1.9154 1.9154 2.3576 2.3576 2.4172 2.4172 4.6578 4.6578 9.0457 9.0457 9.9580 9.9580 13.8890 13.8890 15.1661 15.1661 16.3926 16.3926 19.0863 19.0863 k = 0.5486 0.1483 0.2835 ( 1047 PWs) bands (ev): -2.4403 -2.4403 1.4202 1.4202 1.5388 1.5388 1.9301 1.9301 2.3592 2.3592 2.4259 2.4259 4.6805 4.6805 8.8881 8.8881 9.8930 9.8930 13.8328 13.8328 15.2659 15.2659 16.5065 16.5065 19.1400 19.1400 k = 0.5521 0.1383 0.2892 ( 1053 PWs) bands (ev): -2.4431 -2.4431 1.4257 1.4257 1.5587 1.5587 1.9451 1.9451 2.3610 2.3610 2.4358 2.4358 4.7053 4.7053 8.7287 8.7287 9.8264 9.8264 13.7610 13.7610 15.3841 15.3841 16.6257 16.6257 19.1750 19.1750 k = 0.5556 0.1283 0.2948 ( 1053 PWs) bands (ev): -2.4461 -2.4461 1.4314 1.4314 1.5793 1.5793 1.9601 1.9601 2.3632 2.3632 2.4472 2.4472 4.7324 4.7324 8.5682 8.5682 9.7586 9.7586 13.6789 13.6789 15.5150 15.5150 16.7496 16.7496 19.1920 19.1920 k = 0.5590 0.1183 0.3005 ( 1051 PWs) bands (ev): -2.4492 -2.4492 1.4372 1.4372 1.6004 1.6004 1.9749 1.9749 2.3658 2.3658 2.4601 2.4601 4.7618 4.7618 8.4072 8.4072 9.6900 9.6900 13.5907 13.5907 15.6540 15.6540 16.8778 16.8778 19.1929 19.1929 k = 0.5625 0.1083 0.3062 ( 1057 PWs) bands (ev): -2.4524 -2.4524 1.4430 1.4430 1.6219 1.6219 1.9893 1.9893 2.3688 2.3688 2.4748 2.4748 4.7936 4.7936 8.2460 8.2460 9.6207 9.6207 13.4989 13.4989 15.7977 15.7977 17.0096 17.0096 19.1802 19.1802 k = 0.5660 0.0982 0.3119 ( 1053 PWs) bands (ev): -2.4556 -2.4556 1.4489 1.4489 1.6437 1.6437 2.0032 2.0032 2.3722 2.3722 2.4913 2.4913 4.8278 4.8278 8.0852 8.0852 9.5512 9.5512 13.4053 13.4053 15.9436 15.9436 17.1447 17.1447 19.1572 19.1572 k = 0.5694 0.0882 0.3175 ( 1055 PWs) bands (ev): -2.4590 -2.4590 1.4547 1.4547 1.6657 1.6657 2.0163 2.0163 2.3760 2.3760 2.5097 2.5097 4.8647 4.8647 7.9252 7.9252 9.4815 9.4815 13.3111 13.3111 16.0893 16.0893 17.2825 17.2825 19.1273 19.1273 k = 0.5729 0.0782 0.3232 ( 1055 PWs) bands (ev): -2.4624 -2.4624 1.4606 1.4606 1.6876 1.6876 2.0285 2.0285 2.3801 2.3801 2.5301 2.5301 4.9043 4.9043 7.7663 7.7663 9.4120 9.4120 13.2171 13.2171 16.2327 16.2327 17.4225 17.4225 19.0939 19.0939 k = 0.5764 0.0682 0.3289 ( 1053 PWs) bands (ev): -2.4659 -2.4659 1.4664 1.4664 1.7095 1.7095 2.0396 2.0396 2.3846 2.3846 2.5525 2.5525 4.9466 4.9466 7.6090 7.6090 9.3430 9.3430 13.1239 13.1239 16.3714 16.3714 17.5642 17.5642 19.0604 19.0604 k = 0.5799 0.0581 0.3345 ( 1054 PWs) bands (ev): -2.4695 -2.4695 1.4722 1.4722 1.7311 1.7311 2.0498 2.0498 2.3894 2.3894 2.5768 2.5768 4.9918 4.9918 7.4536 7.4536 9.2745 9.2745 13.0319 13.0319 16.5032 16.5032 17.7071 17.7071 19.0304 19.0304 k = 0.5833 0.0481 0.3402 ( 1052 PWs) bands (ev): -2.4731 -2.4731 1.4778 1.4778 1.7525 1.7525 2.0589 2.0589 2.3944 2.3944 2.6029 2.6029 5.0398 5.0398 7.3005 7.3005 9.2068 9.2068 12.9414 12.9414 16.6254 16.6254 17.8506 17.8506 19.0074 19.0074 k = 0.5868 0.0381 0.3459 ( 1052 PWs) bands (ev): -2.4769 -2.4769 1.4834 1.4834 1.7733 1.7733 2.0671 2.0671 2.3997 2.3997 2.6307 2.6307 5.0909 5.0909 7.1500 7.1500 9.1401 9.1401 12.8525 12.8525 16.7351 16.7351 17.9941 17.9941 18.9949 18.9949 k = 0.5903 0.0281 0.3515 ( 1052 PWs) bands (ev): -2.4807 -2.4807 1.4888 1.4888 1.7937 1.7937 2.0743 2.0743 2.4051 2.4051 2.6598 2.6598 5.1449 5.1449 7.0027 7.0027 9.0745 9.0745 12.7655 12.7655 16.8295 16.8295 18.1368 18.1368 18.9963 18.9963 k = 0.5938 0.0180 0.3572 ( 1050 PWs) bands (ev): -2.4846 -2.4846 1.4941 1.4941 1.8133 1.8133 2.0808 2.0808 2.4106 2.4106 2.6900 2.6900 5.2019 5.2019 6.8588 6.8588 9.0102 9.0102 12.6803 12.6803 16.9063 16.9063 18.2783 18.2783 19.0141 19.0141 k = 0.5972 0.0080 0.3629 ( 1046 PWs) bands (ev): -2.4886 -2.4886 1.4992 1.4992 1.8322 1.8322 2.0866 2.0866 2.4162 2.4162 2.7209 2.7209 5.2620 5.2620 6.7189 6.7189 8.9474 8.9474 12.5972 12.5972 16.9636 16.9636 18.4176 18.4176 19.0503 19.0503 k = 0.6007-0.0020 0.3686 ( 1046 PWs) bands (ev): -2.4928 -2.4928 1.5041 1.5041 1.8502 1.8502 2.0918 2.0918 2.4218 2.4218 2.7522 2.7522 5.3249 5.3249 6.5835 6.5835 8.8861 8.8861 12.5161 12.5161 17.0009 17.0009 18.5541 18.5541 19.1049 19.1049 k = 0.6042-0.0120 0.3742 ( 1048 PWs) bands (ev): -2.4971 -2.4971 1.5089 1.5089 1.8672 1.8672 2.0967 2.0967 2.4273 2.4273 2.7835 2.7835 5.3908 5.3908 6.4532 6.4532 8.8265 8.8265 12.4371 12.4371 17.0191 17.0191 18.6871 18.6871 19.1764 19.1764 k = 0.6076-0.0221 0.3799 ( 1048 PWs) bands (ev): -2.5015 -2.5015 1.5134 1.5134 1.8832 1.8832 2.1014 2.1014 2.4328 2.4328 2.8141 2.8141 5.4592 5.4592 6.3288 6.3288 8.7687 8.7687 12.3601 12.3601 17.0200 17.0200 18.8160 18.8160 19.2619 19.2619 k = 0.6111-0.0321 0.3856 ( 1048 PWs) bands (ev): -2.5061 -2.5061 1.5178 1.5178 1.8979 1.8979 2.1059 2.1059 2.4381 2.4381 2.8438 2.8438 5.5297 5.5297 6.2112 6.2112 8.7129 8.7129 12.2854 12.2854 17.0062 17.0062 18.9404 18.9404 19.3570 19.3570 k = 0.6146-0.0421 0.3912 ( 1045 PWs) bands (ev): -2.5110 -2.5110 1.5220 1.5220 1.9114 1.9114 2.1105 2.1105 2.4432 2.4432 2.8719 2.8719 5.6009 5.6009 6.1023 6.1023 8.6591 8.6591 12.2127 12.2127 16.9805 16.9805 19.0596 19.0596 19.4566 19.4566 k = 0.6181-0.0521 0.3969 ( 1049 PWs) bands (ev): -2.5160 -2.5160 1.5260 1.5260 1.9235 1.9235 2.1152 2.1152 2.4481 2.4481 2.8978 2.8978 5.6694 5.6694 6.0063 6.0063 8.6075 8.6075 12.1423 12.1423 16.9455 16.9455 19.1731 19.1731 19.5550 19.5550 k = 0.6215-0.0621 0.4026 ( 1049 PWs) bands (ev): -2.5213 -2.5213 1.5297 1.5297 1.9341 1.9341 2.1201 2.1201 2.4527 2.4527 2.9210 2.9210 5.7215 5.7215 5.9374 5.9374 8.5581 8.5581 12.0741 12.0741 16.9036 16.9036 19.2804 19.2804 19.6463 19.6463 k = 0.6250-0.0722 0.4082 ( 1043 PWs) bands (ev): -2.5269 -2.5269 1.5334 1.5334 1.9432 1.9432 2.1253 2.1253 2.4569 2.4569 2.9409 2.9409 5.7201 5.7201 5.9332 5.9332 8.5110 8.5110 12.0082 12.0082 16.8568 16.8568 19.3809 19.3809 19.7247 19.7247 k = 0.6250-0.0722 0.4082 ( 1043 PWs) bands (ev): -2.5269 -2.5269 1.5334 1.5334 1.9432 1.9432 2.1253 2.1253 2.4569 2.4569 2.9409 2.9409 5.7201 5.7201 5.9332 5.9332 8.5110 8.5110 12.0082 12.0082 16.8568 16.8568 19.3809 19.3809 19.7247 19.7247 k = 0.6190-0.0687 0.4180 ( 1047 PWs) bands (ev): -2.5268 -2.5268 1.5333 1.5333 1.9430 1.9430 2.1254 2.1254 2.4567 2.4567 2.9416 2.9416 5.7213 5.7213 5.9344 5.9344 8.5006 8.5006 12.0202 12.0202 16.8581 16.8581 19.3564 19.3564 19.7185 19.7185 k = 0.6131-0.0653 0.4277 ( 1053 PWs) bands (ev): -2.5264 -2.5264 1.5330 1.5330 1.9424 1.9424 2.1259 2.1259 2.4558 2.4558 2.9439 2.9439 5.7251 5.7251 5.9381 5.9381 8.4701 8.4701 12.0555 12.0555 16.8618 16.8618 19.2872 19.2872 19.7001 19.7001 k = 0.6071-0.0619 0.4374 ( 1053 PWs) bands (ev): -2.5257 -2.5257 1.5327 1.5327 1.9414 1.9414 2.1267 2.1267 2.4545 2.4545 2.9476 2.9476 5.7313 5.7313 5.9442 5.9442 8.4208 8.4208 12.1128 12.1128 16.8679 16.8679 19.1833 19.1833 19.6698 19.6698 k = 0.6012-0.0584 0.4471 ( 1053 PWs) bands (ev): -2.5248 -2.5248 1.5322 1.5322 1.9400 1.9400 2.1277 2.1277 2.4526 2.4526 2.9526 2.9526 5.7401 5.7401 5.9527 5.9527 8.3546 8.3546 12.1900 12.1900 16.8764 16.8764 19.0554 19.0554 19.6284 19.6284 k = 0.5952-0.0550 0.4568 ( 1051 PWs) bands (ev): -2.5237 -2.5237 1.5315 1.5315 1.9385 1.9385 2.1289 2.1289 2.4505 2.4505 2.9589 2.9589 5.7513 5.7513 5.9637 5.9637 8.2739 8.2739 12.2845 12.2845 16.8869 16.8869 18.9124 18.9124 19.5768 19.5768 k = 0.5893-0.0515 0.4666 ( 1050 PWs) bands (ev): -2.5224 -2.5224 1.5307 1.5307 1.9368 1.9368 2.1301 2.1301 2.4480 2.4480 2.9663 2.9663 5.7649 5.7649 5.9770 5.9770 8.1810 8.1810 12.3937 12.3937 16.8993 16.8993 18.7611 18.7611 19.5158 19.5158 k = 0.5833-0.0481 0.4763 ( 1054 PWs) bands (ev): -2.5208 -2.5208 1.5298 1.5298 1.9350 1.9350 2.1313 2.1313 2.4454 2.4454 2.9746 2.9746 5.7810 5.7810 5.9928 5.9928 8.0785 8.0785 12.5146 12.5146 16.9130 16.9130 18.6063 18.6063 19.4466 19.4466 k = 0.5774-0.0447 0.4860 ( 1054 PWs) bands (ev): -2.5191 -2.5191 1.5287 1.5287 1.9332 1.9332 2.1325 2.1325 2.4427 2.4427 2.9836 2.9836 5.7994 5.7994 6.0110 6.0110 7.9684 7.9684 12.6449 12.6449 16.9274 16.9274 18.4522 18.4522 19.3701 19.3701 k = 0.5714-0.0412 0.4957 ( 1047 PWs) bands (ev): -2.5173 -2.5173 1.5276 1.5276 1.9315 1.9315 2.1335 2.1335 2.4400 2.4400 2.9932 2.9932 5.8202 5.8202 6.0315 6.0315 7.8527 7.8527 12.7819 12.7819 16.9414 16.9414 18.3026 18.3026 19.2875 19.2875 k = 0.5655-0.0378 0.5055 ( 1047 PWs) bands (ev): -2.5153 -2.5153 1.5264 1.5264 1.9300 1.9300 2.1343 2.1343 2.4375 2.4375 3.0032 3.0032 5.8433 5.8433 6.0542 6.0542 7.7332 7.7332 12.9232 12.9232 16.9532 16.9532 18.1611 18.1611 19.1996 19.1996 k = 0.5595-0.0344 0.5152 ( 1047 PWs) bands (ev): -2.5133 -2.5133 1.5251 1.5251 1.9286 1.9286 2.1348 2.1348 2.4351 2.4351 3.0134 3.0134 5.8687 5.8687 6.0792 6.0792 7.6115 7.6115 13.0664 13.0664 16.9605 16.9605 18.0324 18.0324 19.1073 19.1073 k = 0.5536-0.0309 0.5249 ( 1051 PWs) bands (ev): -2.5113 -2.5113 1.5238 1.5238 1.9274 1.9274 2.1352 2.1352 2.4329 2.4329 3.0236 3.0236 5.8963 5.8963 6.1062 6.1062 7.4888 7.4888 13.2090 13.2090 16.9598 16.9598 17.9217 17.9217 19.0114 19.0114 k = 0.5476-0.0275 0.5346 ( 1050 PWs) bands (ev): -2.5092 -2.5092 1.5225 1.5225 1.9265 1.9265 2.1353 2.1353 2.4310 2.4310 3.0336 3.0336 5.9260 5.9260 6.1351 6.1351 7.3664 7.3664 13.3487 13.3487 16.9473 16.9473 17.8350 17.8350 18.9127 18.9127 k = 0.5417-0.0241 0.5443 ( 1050 PWs) bands (ev): -2.5072 -2.5072 1.5212 1.5212 1.9258 1.9258 2.1352 2.1352 2.4293 2.4293 3.0431 3.0431 5.9578 5.9578 6.1654 6.1654 7.2458 7.2458 13.4827 13.4827 16.9200 16.9200 17.7774 17.7774 18.8119 18.8119 k = 0.5357-0.0206 0.5541 ( 1048 PWs) bands (ev): -2.5054 -2.5054 1.5200 1.5200 1.9253 1.9253 2.1349 2.1349 2.4280 2.4280 3.0521 3.0521 5.9916 5.9916 6.1968 6.1968 7.1282 7.1282 13.6083 13.6083 16.8782 16.8782 17.7512 17.7512 18.7097 18.7097 k = 0.5298-0.0172 0.5638 ( 1044 PWs) bands (ev): -2.5036 -2.5036 1.5189 1.5189 1.9250 1.9250 2.1345 2.1345 2.4269 2.4269 3.0602 3.0602 6.0272 6.0272 6.2282 6.2282 7.0154 7.0154 13.7221 13.7221 16.8262 16.8262 17.7546 17.7546 18.6065 18.6065 k = 0.5238-0.0137 0.5735 ( 1044 PWs) bands (ev): -2.5021 -2.5021 1.5180 1.5180 1.9249 1.9249 2.1341 2.1341 2.4261 2.4261 3.0673 3.0673 6.0646 6.0646 6.2579 6.2579 6.9098 6.9098 13.8211 13.8211 16.7712 16.7712 17.7832 17.7832 18.5030 18.5030 k = 0.5179-0.0103 0.5832 ( 1048 PWs) bands (ev): -2.5008 -2.5008 1.5172 1.5172 1.9248 1.9248 2.1336 2.1336 2.4255 2.4255 3.0732 3.0732 6.1032 6.1032 6.2830 6.2830 6.8154 6.8154 13.9019 13.9019 16.7204 16.7204 17.8323 17.8323 18.3998 18.3998 k = 0.5119-0.0069 0.5929 ( 1048 PWs) bands (ev): -2.4998 -2.4998 1.5166 1.5166 1.9249 1.9249 2.1332 2.1332 2.4251 2.4251 3.0777 3.0777 6.1424 6.1424 6.2980 6.2980 6.7387 6.7387 13.9616 13.9616 16.6801 16.6801 17.8977 17.8977 18.2980 18.2980 k = 0.5060-0.0034 0.6027 ( 1048 PWs) bands (ev): -2.4992 -2.4992 1.5162 1.5162 1.9249 1.9249 2.1330 2.1330 2.4249 2.4249 3.0805 3.0805 6.1792 6.1792 6.2971 6.2971 6.6892 6.6892 13.9981 13.9981 16.6544 16.6544 17.9738 17.9738 18.2010 18.2010 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -2.4990 -2.4990 1.5161 1.5161 1.9250 1.9250 2.1329 2.1329 2.4249 2.4249 3.0815 3.0815 6.1997 6.1997 6.2880 6.2880 6.6730 6.6730 14.0102 14.0102 16.6457 16.6457 18.0289 18.0289 18.1392 18.1392 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -2.4990 -2.4990 1.5161 1.5161 1.9250 1.9250 2.1329 2.1329 2.4249 2.4249 3.0815 3.0815 6.1997 6.1997 6.2880 6.2880 6.6730 6.6730 14.0102 14.0102 16.6457 16.6457 18.0289 18.0289 18.1392 18.1392 k = 0.5000 0.0069 0.6027 ( 1048 PWs) bands (ev): -2.4989 -2.4989 1.5159 1.5159 1.9244 1.9244 2.1327 2.1327 2.4246 2.4246 3.0790 3.0790 6.1880 6.1880 6.2811 6.2811 6.6995 6.6995 14.0103 14.0103 16.6368 16.6368 18.0340 18.0340 18.1447 18.1447 k = 0.5000 0.0137 0.5929 ( 1048 PWs) bands (ev): -2.4985 -2.4985 1.5154 1.5154 1.9229 1.9229 2.1323 2.1323 2.4238 2.4238 3.0718 3.0718 6.1442 6.1442 6.2811 6.2811 6.7668 6.7668 14.0104 14.0104 16.6107 16.6107 18.0484 18.0484 18.1614 18.1614 k = 0.5000 0.0206 0.5832 ( 1046 PWs) bands (ev): -2.4980 -2.4980 1.5146 1.5146 1.9202 1.9202 2.1316 2.1316 2.4225 2.4225 3.0599 3.0599 6.0752 6.0752 6.2998 6.2998 6.8562 6.8562 14.0106 14.0106 16.5694 16.5694 18.0697 18.0697 18.1895 18.1895 k = 0.5000 0.0275 0.5735 ( 1046 PWs) bands (ev): -2.4973 -2.4973 1.5135 1.5135 1.9165 1.9165 2.1305 2.1305 2.4207 2.4207 3.0436 3.0436 5.9957 5.9957 6.3320 6.3320 6.9576 6.9576 14.0110 14.0110 16.5151 16.5151 18.0955 18.0955 18.2284 18.2284 k = 0.5000 0.0344 0.5638 ( 1048 PWs) bands (ev): -2.4963 -2.4963 1.5121 1.5121 1.9117 1.9117 2.1292 2.1292 2.4184 2.4184 3.0234 3.0234 5.9129 5.9129 6.3750 6.3750 7.0662 7.0662 14.0117 14.0117 16.4505 16.4505 18.1248 18.1248 18.2756 18.2756 k = 0.5000 0.0412 0.5541 ( 1048 PWs) bands (ev): -2.4952 -2.4952 1.5103 1.5103 1.9058 1.9058 2.1275 2.1275 2.4157 2.4157 2.9996 2.9996 5.8299 5.8299 6.4275 6.4275 7.1797 7.1797 14.0127 14.0127 16.3779 16.3779 18.1575 18.1575 18.3279 18.3279 k = 0.5000 0.0481 0.5443 ( 1054 PWs) bands (ev): -2.4939 -2.4939 1.5082 1.5082 1.8988 1.8988 2.1253 2.1253 2.4127 2.4127 2.9728 2.9728 5.7481 5.7481 6.4888 6.4888 7.2968 7.2968 14.0143 14.0143 16.2992 16.2992 18.1936 18.1936 18.3816 18.3816 k = 0.5000 0.0550 0.5346 ( 1056 PWs) bands (ev): -2.4924 -2.4924 1.5059 1.5059 1.8906 1.8906 2.1228 2.1228 2.4094 2.4094 2.9434 2.9434 5.6683 5.6683 6.5582 6.5582 7.4167 7.4167 14.0165 14.0165 16.2162 16.2162 18.2332 18.2332 18.4335 18.4335 k = 0.5000 0.0619 0.5249 ( 1052 PWs) bands (ev): -2.4907 -2.4907 1.5032 1.5032 1.8813 1.8813 2.1198 2.1198 2.4058 2.4058 2.9121 2.9121 5.5910 5.5910 6.6352 6.6352 7.5389 7.5389 14.0197 14.0197 16.1301 16.1301 18.2762 18.2762 18.4804 18.4804 k = 0.5000 0.0687 0.5152 ( 1050 PWs) bands (ev): -2.4888 -2.4888 1.5003 1.5003 1.8708 1.8708 2.1163 2.1163 2.4021 2.4021 2.8792 2.8792 5.5164 5.5164 6.7191 6.7191 7.6629 7.6629 14.0239 14.0239 16.0417 16.0417 18.3218 18.3218 18.5193 18.5193 k = 0.5000 0.0756 0.5055 ( 1050 PWs) bands (ev): -2.4868 -2.4868 1.4971 1.4971 1.8591 1.8591 2.1122 2.1122 2.3983 2.3983 2.8453 2.8453 5.4447 5.4447 6.8096 6.8096 7.7884 7.7884 14.0293 14.0293 15.9520 15.9520 18.3688 18.3688 18.5483 18.5483 k = 0.5000 0.0825 0.4957 ( 1050 PWs) bands (ev): -2.4846 -2.4846 1.4937 1.4937 1.8462 1.8462 2.1074 2.1074 2.3944 2.3944 2.8108 2.8108 5.3760 5.3760 6.9061 6.9061 7.9150 7.9150 14.0362 14.0362 15.8613 15.8613 18.4138 18.4138 18.5672 18.5672 k = 0.5000 0.0894 0.4860 ( 1054 PWs) bands (ev): -2.4823 -2.4823 1.4900 1.4900 1.8321 1.8321 2.1021 2.1021 2.3906 2.3906 2.7763 2.7763 5.3105 5.3105 7.0082 7.0082 8.0423 8.0423 14.0449 14.0449 15.7703 15.7703 18.4473 18.4473 18.5824 18.5824 k = 0.5000 0.0962 0.4763 ( 1054 PWs) bands (ev): -2.4798 -2.4798 1.4860 1.4860 1.8169 1.8169 2.0959 2.0959 2.3869 2.3869 2.7421 2.7421 5.2480 5.2480 7.1155 7.1155 8.1700 8.1700 14.0556 14.0556 15.6792 15.6792 18.4510 18.4510 18.6098 18.6098 k = 0.5000 0.1031 0.4666 ( 1052 PWs) bands (ev): -2.4773 -2.4773 1.4819 1.4819 1.8006 1.8006 2.0890 2.0890 2.3832 2.3832 2.7086 2.7086 5.1887 5.1887 7.2277 7.2277 8.2978 8.2978 14.0685 14.0685 15.5884 15.5884 18.4169 18.4169 18.6559 18.6559 k = 0.5000 0.1100 0.4568 ( 1050 PWs) bands (ev): -2.4746 -2.4746 1.4776 1.4776 1.7833 1.7833 2.0813 2.0813 2.3798 2.3798 2.6761 2.6761 5.1324 5.1324 7.3442 7.3442 8.4254 8.4254 14.0839 14.0839 15.4978 15.4978 18.3524 18.3524 18.7124 18.7124 k = 0.5000 0.1168 0.4471 ( 1050 PWs) bands (ev): -2.4718 -2.4718 1.4730 1.4730 1.7650 1.7650 2.0727 2.0727 2.3766 2.3766 2.6450 2.6450 5.0793 5.0793 7.4649 7.4649 8.5523 8.5523 14.1021 14.1021 15.4078 15.4078 18.2641 18.2641 18.7733 18.7733 k = 0.5000 0.1237 0.4374 ( 1050 PWs) bands (ev): -2.4690 -2.4690 1.4684 1.4684 1.7458 1.7458 2.0631 2.0631 2.3735 2.3735 2.6155 2.6155 5.0291 5.0291 7.5893 7.5893 8.6782 8.6782 14.1234 14.1234 15.3182 15.3182 18.1558 18.1558 18.8358 18.8358 k = 0.5000 0.1306 0.4277 ( 1050 PWs) bands (ev): -2.4661 -2.4661 1.4636 1.4636 1.7259 1.7259 2.0527 2.0527 2.3708 2.3708 2.5877 2.5877 4.9819 4.9819 7.7172 7.7172 8.8028 8.8028 14.1480 14.1480 15.2293 15.2293 18.0312 18.0312 18.8979 18.8979 k = 0.5000 0.1375 0.4180 ( 1056 PWs) bands (ev): -2.4631 -2.4631 1.4586 1.4586 1.7054 1.7054 2.0413 2.0413 2.3683 2.3683 2.5619 2.5619 4.9376 4.9376 7.8483 7.8483 8.9255 8.9255 14.1761 14.1761 15.1408 15.1408 17.8933 17.8933 18.9580 18.9580 k = 0.5000 0.1443 0.4082 ( 1058 PWs) bands (ev): -2.4601 -2.4601 1.4536 1.4536 1.6844 1.6844 2.0290 2.0290 2.3660 2.3660 2.5381 2.5381 4.8962 4.8962 7.9822 7.9822 9.0461 9.0461 14.2079 14.2079 15.0529 15.0529 17.7456 17.7456 19.0144 19.0144 k = 0.5000 0.1512 0.3985 ( 1050 PWs) bands (ev): -2.4571 -2.4571 1.4485 1.4485 1.6631 1.6631 2.0159 2.0159 2.3640 2.3640 2.5164 2.5164 4.8574 4.8574 8.1187 8.1187 9.1640 9.1640 14.2436 14.2436 14.9657 14.9657 17.5908 17.5908 19.0652 19.0652 k = 0.5000 0.1581 0.3888 ( 1050 PWs) bands (ev): -2.4541 -2.4541 1.4434 1.4434 1.6416 1.6416 2.0021 2.0021 2.3622 2.3622 2.4968 2.4968 4.8213 4.8213 8.2574 8.2574 9.2789 9.2789 14.2828 14.2828 14.8791 14.8791 17.4316 17.4316 19.1081 19.1081 k = 0.5000 0.1650 0.3791 ( 1050 PWs) bands (ev): -2.4511 -2.4511 1.4382 1.4382 1.6201 1.6201 1.9878 1.9878 2.3606 2.3606 2.4793 2.4793 4.7878 4.7878 8.3980 8.3980 9.3903 9.3903 14.3249 14.3249 14.7940 14.7940 17.2704 17.2704 19.1407 19.1407 k = 0.5000 0.1718 0.3694 ( 1048 PWs) bands (ev): -2.4482 -2.4482 1.4330 1.4330 1.5988 1.5988 1.9730 1.9730 2.3593 2.3593 2.4637 2.4637 4.7567 4.7567 8.5401 8.5401 9.4979 9.4979 14.3676 14.3676 14.7124 14.7124 17.1094 17.1094 19.1605 19.1605 k = 0.5000 0.1787 0.3596 ( 1048 PWs) bands (ev): -2.4453 -2.4453 1.4279 1.4279 1.5778 1.5778 1.9581 1.9581 2.3581 2.3581 2.4499 2.4499 4.7279 4.7279 8.6834 8.6834 9.6012 9.6012 14.4035 14.4035 14.6417 14.6417 16.9505 16.9505 19.1649 19.1649 k = 0.5000 0.1856 0.3499 ( 1046 PWs) bands (ev): -2.4425 -2.4425 1.4228 1.4228 1.5573 1.5573 1.9430 1.9430 2.3571 2.3571 2.4377 2.4377 4.7014 4.7014 8.8274 8.8274 9.6999 9.6999 14.4080 14.4080 14.6062 14.6062 16.7956 16.7956 19.1517 19.1517 k = 0.5000 0.1925 0.3402 ( 1042 PWs) bands (ev): -2.4397 -2.4397 1.4177 1.4177 1.5374 1.5374 1.9281 1.9281 2.3563 2.3563 2.4272 2.4272 4.6771 4.6771 8.9716 8.9716 9.7936 9.7936 14.3584 14.3584 14.6280 14.6280 16.6464 16.6464 19.1195 19.1195 k = 0.5000 0.1993 0.3305 ( 1046 PWs) bands (ev): -2.4371 -2.4371 1.4128 1.4128 1.5183 1.5183 1.9135 1.9135 2.3556 2.3556 2.4180 2.4180 4.6549 4.6549 9.1153 9.1153 9.8820 9.8820 14.2786 14.2786 14.6830 14.6830 16.5041 16.5041 19.0680 19.0680 k = 0.5000 0.2062 0.3208 ( 1052 PWs) bands (ev): -2.4346 -2.4346 1.4080 1.4080 1.5002 1.5002 1.8994 1.8994 2.3549 2.3549 2.4102 2.4102 4.6347 4.6347 9.2579 9.2579 9.9650 9.9650 14.1875 14.1875 14.7518 14.7518 16.3703 16.3703 18.9979 18.9979 k = 0.5000 0.2131 0.3110 ( 1056 PWs) bands (ev): -2.4322 -2.4322 1.4033 1.4033 1.4831 1.4831 1.8860 1.8860 2.3544 2.3544 2.4034 2.4034 4.6164 4.6164 9.3985 9.3985 10.0423 10.0423 14.0911 14.0911 14.8281 14.8281 16.2462 16.2462 18.9114 18.9114 k = 0.5000 0.2199 0.3013 ( 1056 PWs) bands (ev): -2.4300 -2.4300 1.3987 1.3987 1.4673 1.4673 1.8733 1.8733 2.3539 2.3539 2.3977 2.3977 4.6000 4.6000 9.5361 9.5361 10.1140 10.1140 13.9918 13.9918 14.9091 14.9091 16.1328 16.1328 18.8116 18.8116 k = 0.5000 0.2268 0.2916 ( 1052 PWs) bands (ev): -2.4280 -2.4280 1.3943 1.3943 1.4528 1.4528 1.8615 1.8615 2.3535 2.3535 2.3929 2.3929 4.5854 4.5854 9.6693 9.6693 10.1801 10.1801 13.8910 13.8910 14.9931 14.9931 16.0310 16.0310 18.7018 18.7018 k = 0.5000 0.2337 0.2819 ( 1054 PWs) bands (ev): -2.4261 -2.4261 1.3900 1.3900 1.4398 1.4398 1.8507 1.8507 2.3531 2.3531 2.3889 2.3889 4.5724 4.5724 9.7964 9.7964 10.2408 10.2408 13.7902 13.7902 15.0778 15.0778 15.9415 15.9415 18.5859 18.5859 k = 0.5000 0.2406 0.2722 ( 1054 PWs) bands (ev): -2.4244 -2.4244 1.3859 1.3859 1.4285 1.4285 1.8409 1.8409 2.3527 2.3527 2.3856 2.3856 4.5612 4.5612 9.9153 9.9153 10.2965 10.2965 13.6913 13.6913 15.1612 15.1612 15.8654 15.8654 18.4680 18.4680 k = 0.5000 0.2474 0.2624 ( 1058 PWs) bands (ev): -2.4229 -2.4229 1.3819 1.3819 1.4188 1.4188 1.8324 1.8324 2.3523 2.3523 2.3829 2.3829 4.5515 4.5515 10.0234 10.0234 10.3479 10.3479 13.5965 13.5965 15.2398 15.2398 15.8035 15.8035 18.3520 18.3520 k = 0.5000 0.2543 0.2527 ( 1056 PWs) bands (ev): -2.4216 -2.4216 1.3781 1.3781 1.4109 1.4109 1.8251 1.8251 2.3519 2.3519 2.3808 2.3808 4.5434 4.5434 10.1176 10.1176 10.3958 10.3958 13.5083 13.5083 15.3098 15.3098 15.7574 15.7574 18.2424 18.2424 k = 0.5000 0.2612 0.2430 ( 1056 PWs) bands (ev): -2.4206 -2.4206 1.3746 1.3746 1.4047 1.4047 1.8190 1.8190 2.3516 2.3516 2.3792 2.3792 4.5368 4.5368 10.1948 10.1948 10.4407 10.4407 13.4297 13.4297 15.3659 15.3659 15.7289 15.7289 18.1433 18.1433 k = 0.5000 0.2681 0.2333 ( 1058 PWs) bands (ev): -2.4197 -2.4197 1.3715 1.3715 1.4001 1.4001 1.8143 1.8143 2.3513 2.3513 2.3780 2.3780 4.5317 4.5317 10.2530 10.2530 10.4816 10.4816 13.3639 13.3639 15.4043 15.4043 15.7181 15.7181 18.0595 18.0595 k = 0.5000 0.2749 0.2236 ( 1056 PWs) bands (ev): -2.4191 -2.4191 1.3692 1.3692 1.3970 1.3970 1.8109 1.8109 2.3511 2.3511 2.3772 2.3772 4.5281 4.5281 10.2925 10.2925 10.5156 10.5156 13.3141 13.3141 15.4252 15.4252 15.7208 15.7208 17.9954 17.9954 k = 0.5000 0.2818 0.2138 ( 1056 PWs) bands (ev): -2.4188 -2.4188 1.3676 1.3676 1.3953 1.3953 1.8088 1.8088 2.3510 2.3510 2.3767 2.3767 4.5260 4.5260 10.3150 10.3150 10.5383 10.5383 13.2829 13.2829 15.4340 15.4340 15.7280 15.7280 17.9550 17.9550 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -2.4187 -2.4187 1.3671 1.3671 1.3947 1.3947 1.8081 1.8081 2.3510 2.3510 2.3765 2.3765 4.5252 4.5252 10.3223 10.3223 10.5464 10.5464 13.2723 13.2723 15.4363 15.4363 15.7314 15.7314 17.9412 17.9412 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -2.4187 -2.4187 1.3671 1.3671 1.3947 1.3947 1.8081 1.8081 2.3510 2.3510 2.3765 2.3765 4.5252 4.5252 10.3223 10.3223 10.5464 10.5464 13.2723 13.2723 15.4363 15.4363 15.7314 15.7314 17.9412 17.9412 k = 0.4965 0.2867 0.2155 ( 1056 PWs) bands (ev): -2.4188 -2.4188 1.3677 1.3677 1.3953 1.3953 1.8088 1.8088 2.3510 2.3510 2.3767 2.3767 4.5260 4.5260 10.3148 10.3148 10.5382 10.5382 13.2831 13.2831 15.4340 15.4340 15.7279 15.7279 17.9553 17.9553 k = 0.4931 0.2847 0.2268 ( 1056 PWs) bands (ev): -2.4192 -2.4192 1.3692 1.3692 1.3971 1.3971 1.8109 1.8109 2.3511 2.3511 2.3772 2.3772 4.5282 4.5282 10.2919 10.2919 10.5150 10.5150 13.3149 13.3149 15.4250 15.4250 15.7207 15.7207 17.9965 17.9965 k = 0.4896 0.2827 0.2381 ( 1060 PWs) bands (ev): -2.4198 -2.4198 1.3716 1.3716 1.4003 1.4003 1.8144 1.8144 2.3513 2.3513 2.3780 2.3780 4.5319 4.5319 10.2514 10.2514 10.4805 10.4805 13.3657 13.3657 15.4036 15.4036 15.7180 15.7180 18.0618 18.0618 k = 0.4861 0.2807 0.2495 ( 1058 PWs) bands (ev): -2.4206 -2.4206 1.3747 1.3747 1.4049 1.4049 1.8192 1.8192 2.3516 2.3516 2.3792 2.3792 4.5371 4.5371 10.1915 10.1915 10.4395 10.4395 13.4323 13.4323 15.3654 15.3654 15.7285 15.7285 18.1472 18.1472 k = 0.4826 0.2787 0.2608 ( 1054 PWs) bands (ev): -2.4217 -2.4217 1.3783 1.3783 1.4112 1.4112 1.8254 1.8254 2.3520 2.3520 2.3809 2.3809 4.5438 4.5438 10.1117 10.1117 10.3952 10.3952 13.5111 13.5111 15.3111 15.3111 15.7559 15.7559 18.2479 18.2479 k = 0.4792 0.2766 0.2722 ( 1052 PWs) bands (ev): -2.4230 -2.4230 1.3822 1.3822 1.4193 1.4193 1.8329 1.8329 2.3523 2.3523 2.3830 2.3830 4.5520 4.5520 10.0138 10.0138 10.3491 10.3491 13.5976 13.5976 15.2465 15.2465 15.7991 15.7991 18.3594 18.3594 k = 0.4757 0.2746 0.2835 ( 1052 PWs) bands (ev): -2.4245 -2.4245 1.3863 1.3863 1.4291 1.4291 1.8416 1.8416 2.3528 2.3528 2.3857 2.3857 4.5619 4.5619 9.9009 9.9009 10.3010 10.3010 13.6866 13.6866 15.1793 15.1793 15.8557 15.8557 18.4770 18.4770 k = 0.4722 0.2726 0.2948 ( 1052 PWs) bands (ev): -2.4262 -2.4262 1.3906 1.3906 1.4407 1.4407 1.8515 1.8515 2.3533 2.3533 2.3890 2.3890 4.5734 4.5734 9.7759 9.7759 10.2504 10.2504 13.7720 13.7720 15.1172 15.1172 15.9237 15.9237 18.5966 18.5966 k = 0.4688 0.2706 0.3062 ( 1052 PWs) bands (ev): -2.4281 -2.4281 1.3950 1.3950 1.4538 1.4538 1.8625 1.8625 2.3538 2.3538 2.3930 2.3930 4.5867 4.5867 9.6416 9.6416 10.1971 10.1971 13.8464 13.8464 15.0691 15.0691 16.0016 16.0016 18.7141 18.7141 k = 0.4653 0.2686 0.3175 ( 1052 PWs) bands (ev): -2.4303 -2.4303 1.3997 1.3997 1.4684 1.4684 1.8745 1.8745 2.3545 2.3545 2.3977 2.3977 4.6016 4.6016 9.4999 9.4999 10.1411 10.1411 13.9008 13.9008 15.0442 15.0442 16.0883 16.0883 18.8254 18.8254 k = 0.4618 0.2666 0.3289 ( 1050 PWs) bands (ev): -2.4325 -2.4325 1.4045 1.4045 1.4843 1.4843 1.8875 1.8875 2.3554 2.3554 2.4032 2.4032 4.6184 4.6184 9.3525 9.3525 10.0824 10.0824 13.9275 13.9275 15.0507 15.0507 16.1828 16.1828 18.9267 18.9267 k = 0.4583 0.2646 0.3402 ( 1049 PWs) bands (ev): -2.4350 -2.4350 1.4096 1.4096 1.5014 1.5014 1.9011 1.9011 2.3564 2.3564 2.4097 2.4097 4.6371 4.6371 9.2008 9.2008 10.0213 10.0213 13.9227 13.9227 15.0922 15.0922 16.2845 16.2845 19.0146 19.0146 k = 0.4549 0.2626 0.3515 ( 1051 PWs) bands (ev): -2.4376 -2.4376 1.4148 1.4148 1.5196 1.5196 1.9154 1.9154 2.3576 2.3576 2.4172 2.4172 4.6578 4.6578 9.0457 9.0457 9.9580 9.9580 13.8890 13.8890 15.1661 15.1661 16.3926 16.3926 19.0863 19.0863 k = 0.4514 0.2606 0.3629 ( 1047 PWs) bands (ev): -2.4403 -2.4403 1.4202 1.4202 1.5388 1.5388 1.9301 1.9301 2.3592 2.3592 2.4259 2.4259 4.6805 4.6805 8.8881 8.8881 9.8930 9.8930 13.8328 13.8328 15.2659 15.2659 16.5065 16.5065 19.1400 19.1400 k = 0.4479 0.2586 0.3742 ( 1053 PWs) bands (ev): -2.4431 -2.4431 1.4257 1.4257 1.5587 1.5587 1.9451 1.9451 2.3610 2.3610 2.4358 2.4358 4.7053 4.7053 8.7287 8.7287 9.8264 9.8264 13.7610 13.7610 15.3841 15.3841 16.6257 16.6257 19.1750 19.1750 k = 0.4444 0.2566 0.3856 ( 1053 PWs) bands (ev): -2.4461 -2.4461 1.4314 1.4314 1.5793 1.5793 1.9601 1.9601 2.3632 2.3632 2.4472 2.4472 4.7324 4.7324 8.5682 8.5682 9.7586 9.7586 13.6789 13.6789 15.5150 15.5150 16.7496 16.7496 19.1920 19.1920 k = 0.4410 0.2546 0.3969 ( 1051 PWs) bands (ev): -2.4492 -2.4492 1.4372 1.4372 1.6004 1.6004 1.9749 1.9749 2.3658 2.3658 2.4601 2.4601 4.7618 4.7618 8.4072 8.4072 9.6900 9.6900 13.5907 13.5907 15.6540 15.6540 16.8778 16.8778 19.1929 19.1929 k = 0.4375 0.2526 0.4082 ( 1057 PWs) bands (ev): -2.4524 -2.4524 1.4430 1.4430 1.6219 1.6219 1.9893 1.9893 2.3688 2.3688 2.4748 2.4748 4.7936 4.7936 8.2460 8.2460 9.6207 9.6207 13.4989 13.4989 15.7977 15.7977 17.0096 17.0096 19.1802 19.1802 k = 0.4340 0.2506 0.4196 ( 1053 PWs) bands (ev): -2.4556 -2.4556 1.4489 1.4489 1.6437 1.6437 2.0032 2.0032 2.3722 2.3722 2.4913 2.4913 4.8278 4.8278 8.0852 8.0852 9.5512 9.5512 13.4053 13.4053 15.9436 15.9436 17.1447 17.1447 19.1572 19.1572 k = 0.4306 0.2486 0.4309 ( 1055 PWs) bands (ev): -2.4590 -2.4590 1.4547 1.4547 1.6657 1.6657 2.0163 2.0163 2.3760 2.3760 2.5097 2.5097 4.8647 4.8647 7.9252 7.9252 9.4815 9.4815 13.3111 13.3111 16.0893 16.0893 17.2825 17.2825 19.1273 19.1273 k = 0.4271 0.2466 0.4423 ( 1055 PWs) bands (ev): -2.4624 -2.4624 1.4606 1.4606 1.6876 1.6876 2.0285 2.0285 2.3801 2.3801 2.5301 2.5301 4.9043 4.9043 7.7663 7.7663 9.4120 9.4120 13.2171 13.2171 16.2327 16.2327 17.4225 17.4225 19.0939 19.0939 k = 0.4236 0.2446 0.4536 ( 1053 PWs) bands (ev): -2.4659 -2.4659 1.4664 1.4664 1.7095 1.7095 2.0396 2.0396 2.3846 2.3846 2.5525 2.5525 4.9466 4.9466 7.6090 7.6090 9.3430 9.3430 13.1239 13.1239 16.3714 16.3714 17.5642 17.5642 19.0604 19.0604 k = 0.4201 0.2426 0.4649 ( 1054 PWs) bands (ev): -2.4695 -2.4695 1.4722 1.4722 1.7311 1.7311 2.0498 2.0498 2.3894 2.3894 2.5768 2.5768 4.9918 4.9918 7.4536 7.4536 9.2745 9.2745 13.0319 13.0319 16.5032 16.5032 17.7071 17.7071 19.0304 19.0304 k = 0.4167 0.2406 0.4763 ( 1052 PWs) bands (ev): -2.4731 -2.4731 1.4778 1.4778 1.7525 1.7525 2.0589 2.0589 2.3944 2.3944 2.6029 2.6029 5.0398 5.0398 7.3005 7.3005 9.2068 9.2068 12.9414 12.9414 16.6254 16.6254 17.8506 17.8506 19.0074 19.0074 k = 0.4132 0.2386 0.4876 ( 1052 PWs) bands (ev): -2.4769 -2.4769 1.4834 1.4834 1.7733 1.7733 2.0671 2.0671 2.3997 2.3997 2.6307 2.6307 5.0909 5.0909 7.1500 7.1500 9.1401 9.1401 12.8525 12.8525 16.7351 16.7351 17.9941 17.9941 18.9949 18.9950 k = 0.4097 0.2366 0.4990 ( 1052 PWs) bands (ev): -2.4807 -2.4807 1.4888 1.4888 1.7937 1.7937 2.0743 2.0743 2.4051 2.4051 2.6598 2.6598 5.1449 5.1449 7.0027 7.0027 9.0745 9.0745 12.7655 12.7655 16.8295 16.8295 18.1368 18.1368 18.9963 18.9963 k = 0.4062 0.2345 0.5103 ( 1050 PWs) bands (ev): -2.4846 -2.4846 1.4941 1.4941 1.8133 1.8133 2.0808 2.0808 2.4106 2.4106 2.6900 2.6900 5.2019 5.2019 6.8588 6.8588 9.0102 9.0102 12.6803 12.6803 16.9063 16.9063 18.2783 18.2783 19.0141 19.0141 k = 0.4028 0.2325 0.5217 ( 1046 PWs) bands (ev): -2.4886 -2.4886 1.4992 1.4992 1.8322 1.8322 2.0866 2.0866 2.4162 2.4162 2.7209 2.7209 5.2620 5.2620 6.7189 6.7189 8.9474 8.9474 12.5972 12.5972 16.9636 16.9636 18.4176 18.4176 19.0503 19.0503 k = 0.3993 0.2305 0.5330 ( 1046 PWs) bands (ev): -2.4928 -2.4928 1.5041 1.5041 1.8502 1.8502 2.0918 2.0918 2.4218 2.4218 2.7522 2.7522 5.3249 5.3249 6.5835 6.5835 8.8861 8.8861 12.5161 12.5161 17.0009 17.0009 18.5541 18.5541 19.1049 19.1049 k = 0.3958 0.2285 0.5443 ( 1048 PWs) bands (ev): -2.4971 -2.4971 1.5089 1.5089 1.8672 1.8672 2.0967 2.0967 2.4273 2.4273 2.7835 2.7835 5.3908 5.3908 6.4532 6.4532 8.8265 8.8265 12.4371 12.4371 17.0191 17.0191 18.6871 18.6871 19.1764 19.1764 k = 0.3924 0.2265 0.5557 ( 1048 PWs) bands (ev): -2.5015 -2.5015 1.5134 1.5134 1.8832 1.8832 2.1014 2.1014 2.4328 2.4328 2.8141 2.8141 5.4592 5.4592 6.3288 6.3288 8.7687 8.7687 12.3601 12.3601 17.0200 17.0200 18.8160 18.8160 19.2619 19.2619 k = 0.3889 0.2245 0.5670 ( 1048 PWs) bands (ev): -2.5061 -2.5061 1.5178 1.5178 1.8979 1.8979 2.1059 2.1059 2.4381 2.4381 2.8438 2.8438 5.5297 5.5297 6.2112 6.2112 8.7129 8.7129 12.2854 12.2854 17.0062 17.0062 18.9404 18.9404 19.3570 19.3570 k = 0.3854 0.2225 0.5784 ( 1045 PWs) bands (ev): -2.5110 -2.5110 1.5220 1.5220 1.9114 1.9114 2.1105 2.1105 2.4432 2.4432 2.8719 2.8719 5.6009 5.6009 6.1023 6.1023 8.6591 8.6591 12.2127 12.2127 16.9805 16.9805 19.0596 19.0596 19.4566 19.4566 k = 0.3819 0.2205 0.5897 ( 1049 PWs) bands (ev): -2.5160 -2.5160 1.5260 1.5260 1.9235 1.9235 2.1152 2.1152 2.4481 2.4481 2.8978 2.8978 5.6694 5.6694 6.0063 6.0063 8.6075 8.6075 12.1423 12.1423 16.9455 16.9455 19.1731 19.1731 19.5550 19.5550 k = 0.3785 0.2185 0.6010 ( 1049 PWs) bands (ev): -2.5213 -2.5213 1.5297 1.5297 1.9341 1.9341 2.1201 2.1201 2.4527 2.4527 2.9210 2.9210 5.7215 5.7215 5.9374 5.9374 8.5581 8.5581 12.0741 12.0741 16.9036 16.9036 19.2804 19.2804 19.6463 19.6463 k = 0.3750 0.2165 0.6124 ( 1043 PWs) bands (ev): -2.5269 -2.5269 1.5334 1.5334 1.9432 1.9432 2.1253 2.1253 2.4569 2.4569 2.9409 2.9409 5.7201 5.7201 5.9332 5.9332 8.5110 8.5110 12.0082 12.0082 16.8568 16.8568 19.3809 19.3809 19.7247 19.7247 k = 0.6250-0.0722 0.4082 ( 1043 PWs) bands (ev): -2.5269 -2.5269 1.5334 1.5334 1.9432 1.9432 2.1253 2.1253 2.4569 2.4569 2.9409 2.9409 5.7201 5.7201 5.9332 5.9332 8.5110 8.5110 12.0082 12.0082 16.8568 16.8568 19.3809 19.3809 19.7247 19.7247 k = 0.6190-0.0825 0.4082 ( 1047 PWs) bands (ev): -2.5370 -2.5370 1.5392 1.5392 1.9572 1.9572 2.1344 2.1344 2.4641 2.4641 2.9714 2.9714 5.6601 5.6601 5.9970 5.9970 8.4334 8.4334 11.8963 11.8963 16.7708 16.7708 19.5475 19.5475 19.8457 19.8457 k = 0.6131-0.0928 0.4082 ( 1047 PWs) bands (ev): -2.5475 -2.5475 1.5447 1.5447 1.9707 1.9707 2.1435 2.1435 2.4714 2.4714 3.0014 3.0014 5.6007 5.6007 6.0672 6.0672 8.3581 8.3581 11.7825 11.7825 16.6809 16.6809 19.7150 19.7150 19.9670 19.9670 k = 0.6071-0.1031 0.4082 ( 1037 PWs) bands (ev): -2.5583 -2.5583 1.5498 1.5498 1.9835 1.9835 2.1525 2.1525 2.4788 2.4788 3.0305 3.0305 5.5431 5.5431 6.1426 6.1426 8.2854 8.2854 11.6668 11.6668 16.5890 16.5890 19.8829 19.8829 20.0886 20.0886 k = 0.6012-0.1134 0.4082 ( 1037 PWs) bands (ev): -2.5692 -2.5692 1.5544 1.5544 1.9958 1.9958 2.1615 2.1615 2.4864 2.4864 3.0585 3.0585 5.4874 5.4874 6.2227 6.2227 8.2155 8.2155 11.5493 11.5493 16.4965 16.4965 20.0504 20.0504 20.2100 20.2100 k = 0.5952-0.1237 0.4082 ( 1037 PWs) bands (ev): -2.5802 -2.5802 1.5587 1.5587 2.0074 2.0074 2.1703 2.1703 2.4940 2.4940 3.0853 3.0853 5.4340 5.4340 6.3071 6.3071 8.1486 8.1486 11.4300 11.4300 16.4048 16.4048 20.2166 20.2166 20.3313 20.3313 k = 0.5893-0.1340 0.4082 ( 1037 PWs) bands (ev): -2.5910 -2.5910 1.5625 1.5625 2.0183 2.0183 2.1790 2.1790 2.5017 2.5017 3.1108 3.1108 5.3830 5.3830 6.3955 6.3955 8.0849 8.0849 11.3092 11.3092 16.3152 16.3152 20.3792 20.3792 20.4536 20.4536 k = 0.5833-0.1443 0.4082 ( 1037 PWs) bands (ev): -2.6017 -2.6017 1.5659 1.5659 2.0287 2.0287 2.1876 2.1876 2.5094 2.5094 3.1349 3.1349 5.3345 5.3345 6.4872 6.4872 8.0246 8.0246 11.1872 11.1872 16.2287 16.2287 20.5316 20.5316 20.5825 20.5825 k = 0.5774-0.1546 0.4082 ( 1037 PWs) bands (ev): -2.6120 -2.6120 1.5689 1.5689 2.0383 2.0383 2.1959 2.1959 2.5170 2.5170 3.1574 3.1574 5.2887 5.2887 6.5816 6.5816 7.9680 7.9680 11.0643 11.0643 16.1460 16.1460 20.6624 20.6624 20.7278 20.7278 k = 0.5714-0.1650 0.4082 ( 1037 PWs) bands (ev): -2.6219 -2.6219 1.5715 1.5715 2.0473 2.0473 2.2040 2.2040 2.5245 2.5245 3.1782 3.1782 5.2457 5.2457 6.6782 6.6782 7.9153 7.9153 10.9412 10.9412 16.0679 16.0679 20.7786 20.7786 20.8807 20.8807 k = 0.5655-0.1753 0.4082 ( 1037 PWs) bands (ev): -2.6314 -2.6314 1.5738 1.5738 2.0557 2.0557 2.2117 2.2117 2.5318 2.5318 3.1974 3.1974 5.2055 5.2055 6.7759 6.7759 7.8668 7.8668 10.8184 10.8184 15.9949 15.9949 20.8880 20.8880 21.0318 21.0318 k = 0.5595-0.1856 0.4082 ( 1047 PWs) bands (ev): -2.6403 -2.6403 1.5757 1.5757 2.0633 2.0633 2.2191 2.2191 2.5388 2.5388 3.2150 3.2150 5.1684 5.1684 6.8737 6.8737 7.8228 7.8228 10.6969 10.6969 15.9275 15.9275 20.9917 20.9917 21.1773 21.1773 k = 0.5536-0.1959 0.4082 ( 1047 PWs) bands (ev): -2.6485 -2.6485 1.5773 1.5773 2.0702 2.0702 2.2260 2.2260 2.5455 2.5455 3.2308 3.2308 5.1344 5.1344 6.9703 6.9703 7.7838 7.7838 10.5776 10.5776 15.8659 15.8659 21.0897 21.0897 21.3153 21.3153 k = 0.5476-0.2062 0.4082 ( 1051 PWs) bands (ev): -2.6561 -2.6561 1.5787 1.5787 2.0764 2.0764 2.2324 2.2324 2.5517 2.5517 3.2450 3.2450 5.1036 5.1036 7.0640 7.0640 7.7503 7.7503 10.4617 10.4617 15.8105 15.8105 21.1811 21.1811 21.4436 21.4436 k = 0.5417-0.2165 0.4082 ( 1047 PWs) bands (ev): -2.6629 -2.6629 1.5798 1.5798 2.0819 2.0819 2.2382 2.2382 2.5574 2.5574 3.2574 3.2574 5.0762 5.0762 7.1525 7.1525 7.7231 7.7231 10.3509 10.3509 15.7613 15.7613 21.2651 21.2651 21.5604 21.5604 k = 0.5357-0.2268 0.4082 ( 1045 PWs) bands (ev): -2.6689 -2.6689 1.5807 1.5807 2.0866 2.0866 2.2435 2.2435 2.5626 2.5626 3.2682 3.2682 5.0522 5.0522 7.2332 7.2332 7.7034 7.7034 10.2469 10.2469 15.7186 15.7186 21.3408 21.3408 21.6639 21.6639 k = 0.5298-0.2371 0.4082 ( 1046 PWs) bands (ev): -2.6740 -2.6740 1.5814 1.5814 2.0906 2.0906 2.2480 2.2480 2.5671 2.5671 3.2773 3.2773 5.0317 5.0317 7.3025 7.3025 7.6923 7.6923 10.1519 10.1519 15.6823 15.6823 21.4070 21.4070 21.7526 21.7526 k = 0.5238-0.2474 0.4082 ( 1038 PWs) bands (ev): -2.6783 -2.6783 1.5820 1.5820 2.0939 2.0939 2.2518 2.2518 2.5709 2.5709 3.2847 3.2847 5.0148 5.0148 7.3571 7.3571 7.6910 7.6910 10.0684 10.0684 15.6526 15.6526 21.4628 21.4628 21.8256 21.8256 k = 0.5179-0.2577 0.4082 ( 1034 PWs) bands (ev): -2.6816 -2.6816 1.5824 1.5824 2.0965 2.0965 2.2547 2.2547 2.5739 2.5739 3.2904 3.2904 5.0016 5.0016 7.3953 7.3953 7.6985 7.6985 9.9992 9.9992 15.6295 15.6295 21.5074 21.5074 21.8824 21.8824 k = 0.5119-0.2681 0.4082 ( 1034 PWs) bands (ev): -2.6840 -2.6840 1.5827 1.5827 2.0983 2.0983 2.2569 2.2569 2.5760 2.5760 3.2945 3.2945 4.9922 4.9922 7.4183 7.4183 7.7106 7.7106 9.9471 9.9471 15.6130 15.6130 21.5398 21.5398 21.9228 21.9228 k = 0.5060-0.2784 0.4082 ( 1034 PWs) bands (ev): -2.6855 -2.6855 1.5828 1.5828 2.0994 2.0994 2.2582 2.2582 2.5774 2.5774 3.2970 3.2970 4.9865 4.9865 7.4299 7.4299 7.7214 7.7214 9.9146 9.9146 15.6031 15.6031 21.5596 21.5596 21.9471 21.9471 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -2.6859 -2.6859 1.5829 1.5829 2.0998 2.0998 2.2586 2.2586 2.5778 2.5778 3.2978 3.2978 4.9846 4.9846 7.4333 7.4333 7.7256 7.7256 9.9036 9.9036 15.5998 15.5998 21.5662 21.5662 21.9551 21.9551 Writing output data file CdSe.save init_run : 0.23s CPU 0.42s WALL ( 1 calls) electrons : 37.41s CPU 39.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.40s CPU 39.03s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 389 calls) cegterg : 34.44s CPU 35.25s WALL ( 391 calls) Called by sum_band: Called by *egterg: h_psi : 15.87s CPU 16.76s WALL ( 6590 calls) s_psi : 0.50s CPU 0.53s WALL ( 6590 calls) g_psi : 0.01s CPU 0.03s WALL ( 5810 calls) cdiaghg : 17.45s CPU 17.32s WALL ( 6199 calls) cegterg:over : 1.03s CPU 1.04s WALL ( 5810 calls) cegterg:upda : 0.78s CPU 0.74s WALL ( 5810 calls) cegterg:last : 0.28s CPU 0.39s WALL ( 1194 calls) cdiaghg:chol : 0.77s CPU 0.87s WALL ( 6199 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 6199 calls) cdiaghg:para : 0.96s CPU 1.12s WALL ( 12398 calls) Called by h_psi: h_psi:vloc : 14.63s CPU 15.46s WALL ( 6590 calls) h_psi:vnl : 1.23s CPU 1.28s WALL ( 6590 calls) add_vuspsi : 0.65s CPU 0.68s WALL ( 6590 calls) General routines calbec : 0.55s CPU 0.59s WALL ( 6590 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.03s CPU 13.68s WALL ( 399344 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.07s WALL ( 778 calls) Parallel routines fft_scatter : 6.88s CPU 7.20s WALL ( 399367 calls) PWSCF : 44.20s CPU 59.48s WALL This run was terminated on: 16:54:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=